USER MOD reduce.3.24.130724 H: found=0, std=0, add=586, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 585 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 21 SER OG : rot 114:sc= -0.0468 USER MOD Set 1.2: A 52 MET CE :methyl 155:sc= -1.71 (180deg=-1.01) USER MOD Set 1.3: A 88 TYR OH : rot 180:sc= 0.0443 USER MOD Set 2.1: A 36 MET CE :methyl -161:sc= -9.49! (180deg=-11.2!) USER MOD Set 2.2: A 57 TYR OH : rot 16:sc= -1.03 USER MOD Single : A 26 SER OG : rot 150:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.0437 K(o=-0.044,f=-0.74) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 HIS :FLIP no HD1:sc= -0.159 F(o=-0.84,f=-0.16) USER MOD Single : A 43 CYS SG : rot -23:sc= 0.0891 USER MOD Single : A 44 TYR OH : rot 180:sc=-0.00746 USER MOD Single : A 48 GLN : amide:sc= -0.356 K(o=-0.36,f=-3.1!) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 MET CE :methyl -171:sc= -8.17! (180deg=-8.69!) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 MET CE :methyl 167:sc= -1.22 (180deg=-2.57!) USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 69 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 73 THR OG1 : rot 180:sc= 0 USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 77 SER OG : rot 142:sc= -0.284 USER MOD Single : A 78 HIS :FLIP no HD1:sc= -0.0802 F(o=-0.7,f=-0.08) USER MOD Single : A 82 THR OG1 : rot 180:sc= 0.0552 USER MOD Single : A 83 SER OG : rot -170:sc= -0.0356 USER MOD Single : A 84 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 186 N PHE A 16 -8.219 9.500 -4.211 1.00 0.00 N ATOM 187 CA PHE A 16 -8.611 8.188 -3.726 1.00 0.00 C ATOM 188 C PHE A 16 -7.384 7.310 -3.469 1.00 0.00 C ATOM 189 O PHE A 16 -6.698 6.907 -4.407 1.00 0.00 O ATOM 190 CB PHE A 16 -9.465 7.544 -4.819 1.00 0.00 C ATOM 191 CG PHE A 16 -10.635 8.412 -5.287 1.00 0.00 C ATOM 192 CD1 PHE A 16 -11.566 8.839 -4.392 1.00 0.00 C ATOM 193 CD2 PHE A 16 -10.744 8.757 -6.598 1.00 0.00 C ATOM 194 CE1 PHE A 16 -12.651 9.645 -4.827 1.00 0.00 C ATOM 195 CE2 PHE A 16 -11.829 9.563 -7.033 1.00 0.00 C ATOM 196 CZ PHE A 16 -12.760 9.990 -6.138 1.00 0.00 C ATOM 0 HA PHE A 16 -9.158 8.286 -2.788 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -8.830 7.316 -5.675 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -9.855 6.595 -4.450 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -11.480 8.565 -3.351 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -10.005 8.418 -7.309 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -13.390 9.984 -4.116 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -11.915 9.837 -8.074 1.00 0.00 H new ATOM 0 HZ PHE A 16 -13.586 10.603 -6.468 1.00 0.00 H new ATOM 206 N ARG A 17 -7.147 7.038 -2.195 1.00 0.00 N ATOM 207 CA ARG A 17 -6.016 6.215 -1.803 1.00 0.00 C ATOM 208 C ARG A 17 -6.405 5.294 -0.645 1.00 0.00 C ATOM 209 O ARG A 17 -7.512 5.388 -0.117 1.00 0.00 O ATOM 210 CB ARG A 17 -4.826 7.079 -1.380 1.00 0.00 C ATOM 211 CG ARG A 17 -5.014 7.614 0.041 1.00 0.00 C ATOM 212 CD ARG A 17 -3.827 8.483 0.461 1.00 0.00 C ATOM 213 NE ARG A 17 -4.302 9.639 1.253 1.00 0.00 N ATOM 214 CZ ARG A 17 -5.120 10.589 0.779 1.00 0.00 C ATOM 215 NH1 ARG A 17 -5.559 10.526 -0.485 1.00 0.00 N ATOM 216 NH2 ARG A 17 -5.499 11.603 1.570 1.00 0.00 N ATOM 0 H ARG A 17 -7.719 7.373 -1.420 1.00 0.00 H new ATOM 0 HA ARG A 17 -5.727 5.616 -2.667 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -3.909 6.492 -1.433 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -4.712 7.912 -2.074 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -5.933 8.197 0.095 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -5.123 6.781 0.736 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -3.124 7.893 1.049 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -3.291 8.832 -0.421 1.00 0.00 H new ATOM 0 HE ARG A 17 -3.987 9.718 2.220 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -5.271 9.755 -1.087 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -6.182 11.249 -0.845 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -5.165 11.651 2.532 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -6.122 12.326 1.209 1.00 0.00 H new ATOM 230 N VAL A 18 -5.474 4.423 -0.284 1.00 0.00 N ATOM 231 CA VAL A 18 -5.706 3.486 0.802 1.00 0.00 C ATOM 232 C VAL A 18 -4.513 3.517 1.760 1.00 0.00 C ATOM 233 O VAL A 18 -3.364 3.426 1.330 1.00 0.00 O ATOM 234 CB VAL A 18 -5.984 2.091 0.238 1.00 0.00 C ATOM 235 CG1 VAL A 18 -7.254 2.088 -0.615 1.00 0.00 C ATOM 236 CG2 VAL A 18 -4.786 1.573 -0.561 1.00 0.00 C ATOM 0 H VAL A 18 -4.557 4.347 -0.725 1.00 0.00 H new ATOM 0 HA VAL A 18 -6.589 3.773 1.373 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.143 1.416 1.079 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -7.429 1.085 -1.004 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -8.103 2.394 -0.004 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -7.136 2.784 -1.446 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -5.010 0.580 -0.950 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.581 2.250 -1.390 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -3.912 1.519 0.088 1.00 0.00 H new ATOM 246 N LEU A 19 -4.827 3.644 3.041 1.00 0.00 N ATOM 247 CA LEU A 19 -3.796 3.688 4.063 1.00 0.00 C ATOM 248 C LEU A 19 -3.557 2.275 4.601 1.00 0.00 C ATOM 249 O LEU A 19 -4.450 1.674 5.195 1.00 0.00 O ATOM 250 CB LEU A 19 -4.159 4.705 5.147 1.00 0.00 C ATOM 251 CG LEU A 19 -4.557 6.097 4.654 1.00 0.00 C ATOM 252 CD1 LEU A 19 -3.579 6.604 3.592 1.00 0.00 C ATOM 253 CD2 LEU A 19 -6.003 6.109 4.153 1.00 0.00 C ATOM 0 H LEU A 19 -5.781 3.718 3.394 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.853 4.032 3.638 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -4.982 4.301 5.736 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -3.307 4.809 5.819 1.00 0.00 H new ATOM 0 HG LEU A 19 -4.502 6.786 5.497 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.886 7.596 3.259 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.577 6.658 4.017 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -3.577 5.920 2.743 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -6.260 7.111 3.808 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -6.108 5.403 3.329 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -6.672 5.822 4.964 1.00 0.00 H new ATOM 265 N VAL A 20 -2.346 1.787 4.373 1.00 0.00 N ATOM 266 CA VAL A 20 -1.978 0.457 4.827 1.00 0.00 C ATOM 267 C VAL A 20 -1.244 0.564 6.164 1.00 0.00 C ATOM 268 O VAL A 20 -0.419 1.457 6.354 1.00 0.00 O ATOM 269 CB VAL A 20 -1.158 -0.255 3.749 1.00 0.00 C ATOM 270 CG1 VAL A 20 -0.568 -1.562 4.283 1.00 0.00 C ATOM 271 CG2 VAL A 20 -1.998 -0.505 2.495 1.00 0.00 C ATOM 0 H VAL A 20 -1.608 2.289 3.880 1.00 0.00 H new ATOM 0 HA VAL A 20 -2.868 -0.150 4.993 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.331 0.398 3.472 1.00 0.00 H new ATOM 0 HG11 VAL A 20 0.010 -2.048 3.497 1.00 0.00 H new ATOM 0 HG12 VAL A 20 0.082 -1.348 5.132 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -1.375 -2.222 4.601 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -1.391 -1.012 1.745 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -2.855 -1.128 2.750 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -2.347 0.447 2.095 1.00 0.00 H new ATOM 281 N SER A 21 -1.570 -0.358 7.058 1.00 0.00 N ATOM 282 CA SER A 21 -0.951 -0.378 8.372 1.00 0.00 C ATOM 283 C SER A 21 -0.740 -1.823 8.829 1.00 0.00 C ATOM 284 O SER A 21 -1.570 -2.690 8.562 1.00 0.00 O ATOM 285 CB SER A 21 -1.800 0.382 9.393 1.00 0.00 C ATOM 286 OG SER A 21 -1.459 1.765 9.448 1.00 0.00 O ATOM 0 H SER A 21 -2.255 -1.097 6.898 1.00 0.00 H new ATOM 0 HA SER A 21 0.016 0.120 8.302 1.00 0.00 H new ATOM 0 HB2 SER A 21 -2.854 0.279 9.136 1.00 0.00 H new ATOM 0 HB3 SER A 21 -1.667 -0.064 10.379 1.00 0.00 H new ATOM 0 HG SER A 21 -2.212 2.301 9.123 1.00 0.00 H new ATOM 292 N GLY A 22 0.376 -2.037 9.511 1.00 0.00 N ATOM 293 CA GLY A 22 0.707 -3.362 10.007 1.00 0.00 C ATOM 294 C GLY A 22 1.663 -4.082 9.054 1.00 0.00 C ATOM 295 O GLY A 22 1.505 -5.274 8.794 1.00 0.00 O ATOM 0 H GLY A 22 1.062 -1.315 9.732 1.00 0.00 H new ATOM 0 HA2 GLY A 22 1.164 -3.281 10.993 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.204 -3.948 10.125 1.00 0.00 H new ATOM 299 N LEU A 23 2.634 -3.328 8.560 1.00 0.00 N ATOM 300 CA LEU A 23 3.615 -3.879 7.642 1.00 0.00 C ATOM 301 C LEU A 23 4.794 -4.442 8.439 1.00 0.00 C ATOM 302 O LEU A 23 5.013 -4.056 9.586 1.00 0.00 O ATOM 303 CB LEU A 23 4.021 -2.834 6.601 1.00 0.00 C ATOM 304 CG LEU A 23 3.094 -2.696 5.391 1.00 0.00 C ATOM 305 CD1 LEU A 23 3.133 -1.274 4.829 1.00 0.00 C ATOM 306 CD2 LEU A 23 3.424 -3.744 4.326 1.00 0.00 C ATOM 0 H LEU A 23 2.762 -2.340 8.778 1.00 0.00 H new ATOM 0 HA LEU A 23 3.185 -4.707 7.079 1.00 0.00 H new ATOM 0 HB2 LEU A 23 4.087 -1.865 7.095 1.00 0.00 H new ATOM 0 HB3 LEU A 23 5.021 -3.078 6.242 1.00 0.00 H new ATOM 0 HG LEU A 23 2.072 -2.883 5.720 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.465 -1.204 3.970 1.00 0.00 H new ATOM 0 HD12 LEU A 23 2.812 -0.570 5.597 1.00 0.00 H new ATOM 0 HD13 LEU A 23 4.150 -1.033 4.519 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.751 -3.624 3.477 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.454 -3.613 3.994 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.302 -4.742 4.747 1.00 0.00 H new ATOM 318 N PRO A 24 5.540 -5.371 7.783 1.00 0.00 N ATOM 319 CA PRO A 24 6.690 -5.991 8.418 1.00 0.00 C ATOM 320 C PRO A 24 7.875 -5.025 8.470 1.00 0.00 C ATOM 321 O PRO A 24 7.830 -3.949 7.877 1.00 0.00 O ATOM 322 CB PRO A 24 6.973 -7.234 7.591 1.00 0.00 C ATOM 323 CG PRO A 24 6.271 -7.019 6.260 1.00 0.00 C ATOM 324 CD PRO A 24 5.310 -5.853 6.424 1.00 0.00 C ATOM 0 HA PRO A 24 6.504 -6.255 9.459 1.00 0.00 H new ATOM 0 HB2 PRO A 24 8.045 -7.373 7.449 1.00 0.00 H new ATOM 0 HB3 PRO A 24 6.599 -8.128 8.090 1.00 0.00 H new ATOM 0 HG2 PRO A 24 6.997 -6.808 5.475 1.00 0.00 H new ATOM 0 HG3 PRO A 24 5.733 -7.919 5.963 1.00 0.00 H new ATOM 0 HD2 PRO A 24 5.505 -5.072 5.689 1.00 0.00 H new ATOM 0 HD3 PRO A 24 4.276 -6.170 6.286 1.00 0.00 H new ATOM 332 N PRO A 25 8.936 -5.455 9.205 1.00 0.00 N ATOM 333 CA PRO A 25 10.131 -4.640 9.342 1.00 0.00 C ATOM 334 C PRO A 25 10.964 -4.669 8.059 1.00 0.00 C ATOM 335 O PRO A 25 11.735 -3.747 7.795 1.00 0.00 O ATOM 336 CB PRO A 25 10.866 -5.219 10.540 1.00 0.00 C ATOM 337 CG PRO A 25 10.299 -6.614 10.743 1.00 0.00 C ATOM 338 CD PRO A 25 9.025 -6.724 9.921 1.00 0.00 C ATOM 0 HA PRO A 25 9.905 -3.585 9.501 1.00 0.00 H new ATOM 0 HB2 PRO A 25 11.940 -5.257 10.358 1.00 0.00 H new ATOM 0 HB3 PRO A 25 10.714 -4.603 11.426 1.00 0.00 H new ATOM 0 HG2 PRO A 25 11.021 -7.369 10.431 1.00 0.00 H new ATOM 0 HG3 PRO A 25 10.089 -6.791 11.798 1.00 0.00 H new ATOM 0 HD2 PRO A 25 9.071 -7.566 9.230 1.00 0.00 H new ATOM 0 HD3 PRO A 25 8.155 -6.881 10.558 1.00 0.00 H new ATOM 346 N SER A 26 10.781 -5.736 7.296 1.00 0.00 N ATOM 347 CA SER A 26 11.506 -5.896 6.047 1.00 0.00 C ATOM 348 C SER A 26 10.575 -5.628 4.863 1.00 0.00 C ATOM 349 O SER A 26 11.012 -5.624 3.713 1.00 0.00 O ATOM 350 CB SER A 26 12.113 -7.296 5.938 1.00 0.00 C ATOM 351 OG SER A 26 13.317 -7.416 6.690 1.00 0.00 O ATOM 0 H SER A 26 10.141 -6.499 7.518 1.00 0.00 H new ATOM 0 HA SER A 26 12.322 -5.173 6.030 1.00 0.00 H new ATOM 0 HB2 SER A 26 11.391 -8.033 6.290 1.00 0.00 H new ATOM 0 HB3 SER A 26 12.315 -7.523 4.891 1.00 0.00 H new ATOM 0 HG SER A 26 13.418 -8.340 7.001 1.00 0.00 H new ATOM 357 N GLY A 27 9.308 -5.411 5.185 1.00 0.00 N ATOM 358 CA GLY A 27 8.311 -5.142 4.162 1.00 0.00 C ATOM 359 C GLY A 27 8.662 -3.879 3.373 1.00 0.00 C ATOM 360 O GLY A 27 9.217 -2.931 3.926 1.00 0.00 O ATOM 0 H GLY A 27 8.949 -5.416 6.140 1.00 0.00 H new ATOM 0 HA2 GLY A 27 8.243 -5.992 3.483 1.00 0.00 H new ATOM 0 HA3 GLY A 27 7.331 -5.025 4.626 1.00 0.00 H new ATOM 364 N SER A 28 8.323 -3.908 2.092 1.00 0.00 N ATOM 365 CA SER A 28 8.596 -2.777 1.221 1.00 0.00 C ATOM 366 C SER A 28 7.295 -2.281 0.585 1.00 0.00 C ATOM 367 O SER A 28 6.220 -2.801 0.877 1.00 0.00 O ATOM 368 CB SER A 28 9.609 -3.148 0.136 1.00 0.00 C ATOM 369 OG SER A 28 10.835 -3.619 0.690 1.00 0.00 O ATOM 0 H SER A 28 7.862 -4.696 1.637 1.00 0.00 H new ATOM 0 HA SER A 28 9.027 -1.978 1.824 1.00 0.00 H new ATOM 0 HB2 SER A 28 9.184 -3.916 -0.510 1.00 0.00 H new ATOM 0 HB3 SER A 28 9.805 -2.278 -0.490 1.00 0.00 H new ATOM 0 HG SER A 28 11.455 -3.847 -0.034 1.00 0.00 H new ATOM 375 N TRP A 29 7.437 -1.280 -0.272 1.00 0.00 N ATOM 376 CA TRP A 29 6.287 -0.709 -0.951 1.00 0.00 C ATOM 377 C TRP A 29 6.088 -1.467 -2.264 1.00 0.00 C ATOM 378 O TRP A 29 4.956 -1.688 -2.692 1.00 0.00 O ATOM 379 CB TRP A 29 6.462 0.798 -1.151 1.00 0.00 C ATOM 380 CG TRP A 29 7.724 1.180 -1.928 1.00 0.00 C ATOM 381 CD1 TRP A 29 8.886 1.636 -1.441 1.00 0.00 C ATOM 382 CD2 TRP A 29 7.904 1.120 -3.358 1.00 0.00 C ATOM 383 NE1 TRP A 29 9.798 1.874 -2.448 1.00 0.00 N ATOM 384 CE2 TRP A 29 9.182 1.550 -3.652 1.00 0.00 C ATOM 385 CE3 TRP A 29 7.017 0.716 -4.371 1.00 0.00 C ATOM 386 CZ2 TRP A 29 9.688 1.617 -4.955 1.00 0.00 C ATOM 387 CZ3 TRP A 29 7.538 0.788 -5.669 1.00 0.00 C ATOM 388 CH2 TRP A 29 8.822 1.219 -5.980 1.00 0.00 C ATOM 0 H TRP A 29 8.331 -0.850 -0.511 1.00 0.00 H new ATOM 0 HA TRP A 29 5.387 -0.820 -0.346 1.00 0.00 H new ATOM 0 HB2 TRP A 29 5.591 1.188 -1.678 1.00 0.00 H new ATOM 0 HB3 TRP A 29 6.488 1.283 -0.175 1.00 0.00 H new ATOM 0 HD1 TRP A 29 9.084 1.797 -0.392 1.00 0.00 H new ATOM 0 HE1 TRP A 29 10.749 2.223 -2.331 1.00 0.00 H new ATOM 0 HE3 TRP A 29 6.013 0.377 -4.165 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 10.692 1.957 -5.159 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 6.897 0.488 -6.485 1.00 0.00 H new ATOM 0 HH2 TRP A 29 9.150 1.247 -7.009 1.00 0.00 H new ATOM 399 N GLN A 30 7.205 -1.846 -2.867 1.00 0.00 N ATOM 400 CA GLN A 30 7.168 -2.575 -4.123 1.00 0.00 C ATOM 401 C GLN A 30 6.195 -3.752 -4.025 1.00 0.00 C ATOM 402 O GLN A 30 5.107 -3.712 -4.598 1.00 0.00 O ATOM 403 CB GLN A 30 8.566 -3.052 -4.522 1.00 0.00 C ATOM 404 CG GLN A 30 9.469 -1.868 -4.875 1.00 0.00 C ATOM 405 CD GLN A 30 10.634 -2.312 -5.761 1.00 0.00 C ATOM 406 OE1 GLN A 30 10.490 -3.122 -6.662 1.00 0.00 O ATOM 407 NE2 GLN A 30 11.795 -1.738 -5.457 1.00 0.00 N ATOM 0 H GLN A 30 8.142 -1.662 -2.509 1.00 0.00 H new ATOM 0 HA GLN A 30 6.814 -1.900 -4.902 1.00 0.00 H new ATOM 0 HB2 GLN A 30 9.008 -3.620 -3.703 1.00 0.00 H new ATOM 0 HB3 GLN A 30 8.494 -3.726 -5.375 1.00 0.00 H new ATOM 0 HG2 GLN A 30 8.887 -1.103 -5.389 1.00 0.00 H new ATOM 0 HG3 GLN A 30 9.854 -1.415 -3.962 1.00 0.00 H new ATOM 0 HE21 GLN A 30 11.847 -1.068 -4.690 1.00 0.00 H new ATOM 0 HE22 GLN A 30 12.633 -1.968 -5.991 1.00 0.00 H new ATOM 416 N ASP A 31 6.622 -4.772 -3.294 1.00 0.00 N ATOM 417 CA ASP A 31 5.802 -5.958 -3.113 1.00 0.00 C ATOM 418 C ASP A 31 4.391 -5.538 -2.694 1.00 0.00 C ATOM 419 O ASP A 31 3.406 -6.115 -3.153 1.00 0.00 O ATOM 420 CB ASP A 31 6.372 -6.860 -2.017 1.00 0.00 C ATOM 421 CG ASP A 31 6.580 -8.320 -2.424 1.00 0.00 C ATOM 422 OD1 ASP A 31 6.011 -8.704 -3.468 1.00 0.00 O ATOM 423 OD2 ASP A 31 7.304 -9.018 -1.682 1.00 0.00 O ATOM 0 H ASP A 31 7.525 -4.801 -2.820 1.00 0.00 H new ATOM 0 HA ASP A 31 5.786 -6.504 -4.056 1.00 0.00 H new ATOM 0 HB2 ASP A 31 7.328 -6.450 -1.690 1.00 0.00 H new ATOM 0 HB3 ASP A 31 5.702 -6.830 -1.158 1.00 0.00 H new ATOM 428 N LEU A 32 4.339 -4.538 -1.827 1.00 0.00 N ATOM 429 CA LEU A 32 3.065 -4.035 -1.341 1.00 0.00 C ATOM 430 C LEU A 32 2.191 -3.637 -2.532 1.00 0.00 C ATOM 431 O LEU A 32 1.025 -4.022 -2.607 1.00 0.00 O ATOM 432 CB LEU A 32 3.285 -2.903 -0.335 1.00 0.00 C ATOM 433 CG LEU A 32 2.064 -2.034 -0.025 1.00 0.00 C ATOM 434 CD1 LEU A 32 2.318 -1.148 1.195 1.00 0.00 C ATOM 435 CD2 LEU A 32 1.648 -1.218 -1.250 1.00 0.00 C ATOM 0 H LEU A 32 5.158 -4.062 -1.448 1.00 0.00 H new ATOM 0 HA LEU A 32 2.530 -4.814 -0.798 1.00 0.00 H new ATOM 0 HB2 LEU A 32 3.643 -3.338 0.598 1.00 0.00 H new ATOM 0 HB3 LEU A 32 4.079 -2.258 -0.712 1.00 0.00 H new ATOM 0 HG LEU A 32 1.230 -2.691 0.223 1.00 0.00 H new ATOM 0 HD11 LEU A 32 1.435 -0.541 1.394 1.00 0.00 H new ATOM 0 HD12 LEU A 32 2.530 -1.774 2.062 1.00 0.00 H new ATOM 0 HD13 LEU A 32 3.170 -0.497 1.001 1.00 0.00 H new ATOM 0 HD21 LEU A 32 0.778 -0.609 -1.003 1.00 0.00 H new ATOM 0 HD22 LEU A 32 2.471 -0.570 -1.552 1.00 0.00 H new ATOM 0 HD23 LEU A 32 1.398 -1.893 -2.069 1.00 0.00 H new ATOM 447 N LYS A 33 2.788 -2.871 -3.434 1.00 0.00 N ATOM 448 CA LYS A 33 2.078 -2.416 -4.617 1.00 0.00 C ATOM 449 C LYS A 33 1.523 -3.627 -5.370 1.00 0.00 C ATOM 450 O LYS A 33 0.312 -3.755 -5.541 1.00 0.00 O ATOM 451 CB LYS A 33 2.978 -1.521 -5.471 1.00 0.00 C ATOM 452 CG LYS A 33 2.150 -0.684 -6.449 1.00 0.00 C ATOM 453 CD LYS A 33 2.997 0.425 -7.075 1.00 0.00 C ATOM 454 CE LYS A 33 3.573 -0.017 -8.421 1.00 0.00 C ATOM 455 NZ LYS A 33 3.952 1.159 -9.235 1.00 0.00 N ATOM 0 H LYS A 33 3.755 -2.554 -3.369 1.00 0.00 H new ATOM 0 HA LYS A 33 1.226 -1.797 -4.336 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.560 -0.863 -4.826 1.00 0.00 H new ATOM 0 HB3 LYS A 33 3.689 -2.135 -6.024 1.00 0.00 H new ATOM 0 HG2 LYS A 33 1.748 -1.326 -7.233 1.00 0.00 H new ATOM 0 HG3 LYS A 33 1.299 -0.246 -5.928 1.00 0.00 H new ATOM 0 HD2 LYS A 33 2.388 1.319 -7.212 1.00 0.00 H new ATOM 0 HD3 LYS A 33 3.809 0.693 -6.399 1.00 0.00 H new ATOM 0 HE2 LYS A 33 4.445 -0.651 -8.259 1.00 0.00 H new ATOM 0 HE3 LYS A 33 2.838 -0.617 -8.958 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 4.341 0.840 -10.145 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 3.112 1.749 -9.405 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 4.669 1.716 -8.728 1.00 0.00 H new ATOM 469 N ASP A 34 2.436 -4.486 -5.800 1.00 0.00 N ATOM 470 CA ASP A 34 2.054 -5.682 -6.530 1.00 0.00 C ATOM 471 C ASP A 34 0.832 -6.315 -5.860 1.00 0.00 C ATOM 472 O ASP A 34 0.043 -6.995 -6.514 1.00 0.00 O ATOM 473 CB ASP A 34 3.183 -6.715 -6.527 1.00 0.00 C ATOM 474 CG ASP A 34 3.024 -7.849 -7.541 1.00 0.00 C ATOM 475 OD1 ASP A 34 2.803 -7.524 -8.727 1.00 0.00 O ATOM 476 OD2 ASP A 34 3.128 -9.017 -7.107 1.00 0.00 O ATOM 0 H ASP A 34 3.440 -4.377 -5.656 1.00 0.00 H new ATOM 0 HA ASP A 34 1.833 -5.393 -7.558 1.00 0.00 H new ATOM 0 HB2 ASP A 34 4.125 -6.202 -6.723 1.00 0.00 H new ATOM 0 HB3 ASP A 34 3.257 -7.148 -5.529 1.00 0.00 H new ATOM 481 N HIS A 35 0.716 -6.070 -4.563 1.00 0.00 N ATOM 482 CA HIS A 35 -0.396 -6.607 -3.797 1.00 0.00 C ATOM 483 C HIS A 35 -1.592 -5.658 -3.893 1.00 0.00 C ATOM 484 O HIS A 35 -2.673 -6.057 -4.322 1.00 0.00 O ATOM 485 CB HIS A 35 0.025 -6.887 -2.353 1.00 0.00 C ATOM 486 CG HIS A 35 -1.024 -7.604 -1.536 1.00 0.00 C ATOM 487 ND1 HIS A 35 -2.364 -7.380 -1.412 1.00 0.00 N flip ATOM 488 CD2 HIS A 35 -0.732 -8.687 -0.725 1.00 0.00 C flip ATOM 489 CE1 HIS A 35 -2.864 -8.279 -0.573 1.00 0.00 C flip ATOM 490 NE2 HIS A 35 -1.853 -9.089 -0.145 1.00 0.00 N flip ATOM 0 H HIS A 35 1.373 -5.507 -4.023 1.00 0.00 H new ATOM 0 HA HIS A 35 -0.703 -7.565 -4.217 1.00 0.00 H new ATOM 0 HB2 HIS A 35 0.936 -7.485 -2.360 1.00 0.00 H new ATOM 0 HB3 HIS A 35 0.267 -5.942 -1.866 1.00 0.00 H new ATOM 0 HD2 HIS A 35 0.244 -9.129 -0.588 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -3.900 -8.356 -0.278 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -1.944 -9.868 0.507 1.00 0.00 H new ATOM 498 N MET A 36 -1.357 -4.419 -3.485 1.00 0.00 N ATOM 499 CA MET A 36 -2.402 -3.410 -3.519 1.00 0.00 C ATOM 500 C MET A 36 -3.007 -3.294 -4.919 1.00 0.00 C ATOM 501 O MET A 36 -4.217 -3.123 -5.064 1.00 0.00 O ATOM 502 CB MET A 36 -1.819 -2.058 -3.102 1.00 0.00 C ATOM 503 CG MET A 36 -1.508 -2.033 -1.604 1.00 0.00 C ATOM 504 SD MET A 36 -2.992 -2.361 -0.667 1.00 0.00 S ATOM 505 CE MET A 36 -4.201 -1.570 -1.715 1.00 0.00 C ATOM 0 H MET A 36 -0.459 -4.091 -3.129 1.00 0.00 H new ATOM 0 HA MET A 36 -3.190 -3.706 -2.826 1.00 0.00 H new ATOM 0 HB2 MET A 36 -0.910 -1.860 -3.669 1.00 0.00 H new ATOM 0 HB3 MET A 36 -2.525 -1.263 -3.344 1.00 0.00 H new ATOM 0 HG2 MET A 36 -0.748 -2.778 -1.370 1.00 0.00 H new ATOM 0 HG3 MET A 36 -1.099 -1.062 -1.325 1.00 0.00 H new ATOM 0 HE1 MET A 36 -5.109 -1.379 -1.143 1.00 0.00 H new ATOM 0 HE2 MET A 36 -3.800 -0.626 -2.085 1.00 0.00 H new ATOM 0 HE3 MET A 36 -4.433 -2.221 -2.558 1.00 0.00 H new ATOM 515 N ARG A 37 -2.139 -3.394 -5.915 1.00 0.00 N ATOM 516 CA ARG A 37 -2.573 -3.303 -7.298 1.00 0.00 C ATOM 517 C ARG A 37 -3.868 -4.091 -7.501 1.00 0.00 C ATOM 518 O ARG A 37 -4.649 -3.788 -8.402 1.00 0.00 O ATOM 519 CB ARG A 37 -1.501 -3.842 -8.248 1.00 0.00 C ATOM 520 CG ARG A 37 -0.164 -3.134 -8.025 1.00 0.00 C ATOM 521 CD ARG A 37 0.275 -2.382 -9.283 1.00 0.00 C ATOM 522 NE ARG A 37 0.512 -3.338 -10.387 1.00 0.00 N ATOM 523 CZ ARG A 37 1.664 -3.996 -10.578 1.00 0.00 C ATOM 524 NH1 ARG A 37 2.691 -3.805 -9.738 1.00 0.00 N ATOM 525 NH2 ARG A 37 1.789 -4.845 -11.607 1.00 0.00 N ATOM 0 H ARG A 37 -1.137 -3.537 -5.791 1.00 0.00 H new ATOM 0 HA ARG A 37 -2.746 -2.251 -7.523 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -1.379 -4.914 -8.093 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -1.822 -3.703 -9.280 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -0.252 -2.436 -7.192 1.00 0.00 H new ATOM 0 HG3 ARG A 37 0.597 -3.864 -7.750 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -0.491 -1.662 -9.572 1.00 0.00 H new ATOM 0 HD3 ARG A 37 1.184 -1.816 -9.080 1.00 0.00 H new ATOM 0 HE ARG A 37 -0.249 -3.507 -11.044 1.00 0.00 H new ATOM 0 HH11 ARG A 37 2.595 -3.159 -8.954 1.00 0.00 H new ATOM 0 HH12 ARG A 37 3.568 -4.305 -9.883 1.00 0.00 H new ATOM 0 HH21 ARG A 37 1.007 -4.991 -12.246 1.00 0.00 H new ATOM 0 HH22 ARG A 37 2.666 -5.345 -11.752 1.00 0.00 H new ATOM 539 N GLU A 38 -4.056 -5.088 -6.649 1.00 0.00 N ATOM 540 CA GLU A 38 -5.244 -5.922 -6.723 1.00 0.00 C ATOM 541 C GLU A 38 -6.433 -5.108 -7.236 1.00 0.00 C ATOM 542 O GLU A 38 -7.229 -5.601 -8.035 1.00 0.00 O ATOM 543 CB GLU A 38 -5.556 -6.553 -5.365 1.00 0.00 C ATOM 544 CG GLU A 38 -5.172 -8.034 -5.347 1.00 0.00 C ATOM 545 CD GLU A 38 -5.810 -8.781 -6.521 1.00 0.00 C ATOM 546 OE1 GLU A 38 -7.027 -9.050 -6.428 1.00 0.00 O ATOM 547 OE2 GLU A 38 -5.066 -9.065 -7.484 1.00 0.00 O ATOM 0 H GLU A 38 -3.406 -5.337 -5.904 1.00 0.00 H new ATOM 0 HA GLU A 38 -5.053 -6.732 -7.427 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -5.014 -6.024 -4.581 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -6.618 -6.446 -5.146 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -4.088 -8.133 -5.395 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -5.492 -8.485 -4.408 1.00 0.00 H new ATOM 554 N ALA A 39 -6.517 -3.876 -6.757 1.00 0.00 N ATOM 555 CA ALA A 39 -7.596 -2.989 -7.157 1.00 0.00 C ATOM 556 C ALA A 39 -7.473 -2.686 -8.652 1.00 0.00 C ATOM 557 O ALA A 39 -8.147 -3.306 -9.472 1.00 0.00 O ATOM 558 CB ALA A 39 -7.560 -1.722 -6.300 1.00 0.00 C ATOM 0 H ALA A 39 -5.855 -3.471 -6.095 1.00 0.00 H new ATOM 0 HA ALA A 39 -8.564 -3.464 -6.995 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -8.369 -1.057 -6.600 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -7.680 -1.989 -5.250 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -6.604 -1.216 -6.438 1.00 0.00 H new ATOM 564 N GLY A 40 -6.607 -1.731 -8.960 1.00 0.00 N ATOM 565 CA GLY A 40 -6.387 -1.338 -10.342 1.00 0.00 C ATOM 566 C GLY A 40 -4.931 -0.928 -10.570 1.00 0.00 C ATOM 567 O GLY A 40 -4.013 -1.680 -10.245 1.00 0.00 O ATOM 0 H GLY A 40 -6.050 -1.218 -8.277 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -6.644 -2.165 -11.004 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -7.046 -0.509 -10.597 1.00 0.00 H new ATOM 571 N ASP A 41 -4.765 0.262 -11.127 1.00 0.00 N ATOM 572 CA ASP A 41 -3.436 0.781 -11.403 1.00 0.00 C ATOM 573 C ASP A 41 -3.011 1.712 -10.265 1.00 0.00 C ATOM 574 O ASP A 41 -3.728 2.652 -9.927 1.00 0.00 O ATOM 575 CB ASP A 41 -3.417 1.585 -12.704 1.00 0.00 C ATOM 576 CG ASP A 41 -2.184 1.366 -13.582 1.00 0.00 C ATOM 577 OD1 ASP A 41 -1.725 0.205 -13.637 1.00 0.00 O ATOM 578 OD2 ASP A 41 -1.727 2.366 -14.178 1.00 0.00 O ATOM 0 H ASP A 41 -5.529 0.882 -11.395 1.00 0.00 H new ATOM 0 HA ASP A 41 -2.755 -0.066 -11.493 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -4.306 1.332 -13.282 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -3.486 2.645 -12.459 1.00 0.00 H new ATOM 583 N VAL A 42 -1.846 1.417 -9.706 1.00 0.00 N ATOM 584 CA VAL A 42 -1.317 2.216 -8.614 1.00 0.00 C ATOM 585 C VAL A 42 -0.379 3.285 -9.178 1.00 0.00 C ATOM 586 O VAL A 42 0.676 2.966 -9.723 1.00 0.00 O ATOM 587 CB VAL A 42 -0.639 1.310 -7.584 1.00 0.00 C ATOM 588 CG1 VAL A 42 -0.356 2.071 -6.287 1.00 0.00 C ATOM 589 CG2 VAL A 42 -1.481 0.061 -7.314 1.00 0.00 C ATOM 0 H VAL A 42 -1.254 0.636 -9.989 1.00 0.00 H new ATOM 0 HA VAL A 42 -2.123 2.732 -8.093 1.00 0.00 H new ATOM 0 HB VAL A 42 0.316 0.987 -7.999 1.00 0.00 H new ATOM 0 HG11 VAL A 42 0.126 1.404 -5.572 1.00 0.00 H new ATOM 0 HG12 VAL A 42 0.301 2.915 -6.496 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -1.293 2.436 -5.868 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -0.977 -0.566 -6.579 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -2.458 0.356 -6.930 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -1.609 -0.499 -8.241 1.00 0.00 H new ATOM 599 N CYS A 43 -0.798 4.533 -9.027 1.00 0.00 N ATOM 600 CA CYS A 43 -0.009 5.652 -9.514 1.00 0.00 C ATOM 601 C CYS A 43 0.991 6.044 -8.425 1.00 0.00 C ATOM 602 O CYS A 43 2.087 6.516 -8.725 1.00 0.00 O ATOM 603 CB CYS A 43 -0.893 6.829 -9.929 1.00 0.00 C ATOM 604 SG CYS A 43 0.140 8.176 -10.615 1.00 0.00 S ATOM 0 H CYS A 43 -1.674 4.794 -8.574 1.00 0.00 H new ATOM 0 HA CYS A 43 0.532 5.356 -10.413 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -1.621 6.503 -10.672 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -1.456 7.193 -9.069 1.00 0.00 H new ATOM 0 HG CYS A 43 1.354 8.065 -10.163 1.00 0.00 H new ATOM 610 N TYR A 44 0.578 5.835 -7.184 1.00 0.00 N ATOM 611 CA TYR A 44 1.424 6.162 -6.049 1.00 0.00 C ATOM 612 C TYR A 44 1.589 4.955 -5.122 1.00 0.00 C ATOM 613 O TYR A 44 0.624 4.242 -4.849 1.00 0.00 O ATOM 614 CB TYR A 44 0.701 7.277 -5.291 1.00 0.00 C ATOM 615 CG TYR A 44 1.511 7.871 -4.137 1.00 0.00 C ATOM 616 CD1 TYR A 44 1.588 7.203 -2.931 1.00 0.00 C ATOM 617 CD2 TYR A 44 2.165 9.075 -4.301 1.00 0.00 C ATOM 618 CE1 TYR A 44 2.350 7.762 -1.845 1.00 0.00 C ATOM 619 CE2 TYR A 44 2.927 9.635 -3.215 1.00 0.00 C ATOM 620 CZ TYR A 44 2.982 8.951 -2.040 1.00 0.00 C ATOM 621 OH TYR A 44 3.702 9.479 -1.015 1.00 0.00 O ATOM 0 H TYR A 44 -0.331 5.443 -6.939 1.00 0.00 H new ATOM 0 HA TYR A 44 2.417 6.461 -6.384 1.00 0.00 H new ATOM 0 HB2 TYR A 44 0.447 8.073 -5.991 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -0.238 6.886 -4.899 1.00 0.00 H new ATOM 0 HD1 TYR A 44 1.076 6.261 -2.802 1.00 0.00 H new ATOM 0 HD2 TYR A 44 2.105 9.598 -5.244 1.00 0.00 H new ATOM 0 HE1 TYR A 44 2.418 7.249 -0.897 1.00 0.00 H new ATOM 0 HE2 TYR A 44 3.443 10.577 -3.331 1.00 0.00 H new ATOM 0 HH TYR A 44 4.099 10.329 -1.298 1.00 0.00 H new ATOM 631 N ALA A 45 2.817 4.764 -4.665 1.00 0.00 N ATOM 632 CA ALA A 45 3.120 3.656 -3.775 1.00 0.00 C ATOM 633 C ALA A 45 4.307 4.031 -2.886 1.00 0.00 C ATOM 634 O ALA A 45 5.422 4.208 -3.375 1.00 0.00 O ATOM 635 CB ALA A 45 3.386 2.395 -4.600 1.00 0.00 C ATOM 0 H ALA A 45 3.614 5.358 -4.894 1.00 0.00 H new ATOM 0 HA ALA A 45 2.272 3.446 -3.123 1.00 0.00 H new ATOM 0 HB1 ALA A 45 3.613 1.564 -3.932 1.00 0.00 H new ATOM 0 HB2 ALA A 45 2.503 2.154 -5.191 1.00 0.00 H new ATOM 0 HB3 ALA A 45 4.232 2.567 -5.265 1.00 0.00 H new ATOM 641 N ASP A 46 4.028 4.142 -1.595 1.00 0.00 N ATOM 642 CA ASP A 46 5.059 4.493 -0.634 1.00 0.00 C ATOM 643 C ASP A 46 4.866 3.667 0.639 1.00 0.00 C ATOM 644 O ASP A 46 3.796 3.101 0.860 1.00 0.00 O ATOM 645 CB ASP A 46 4.977 5.973 -0.254 1.00 0.00 C ATOM 646 CG ASP A 46 5.408 6.947 -1.352 1.00 0.00 C ATOM 647 OD1 ASP A 46 4.871 6.813 -2.473 1.00 0.00 O ATOM 648 OD2 ASP A 46 6.264 7.805 -1.046 1.00 0.00 O ATOM 0 H ASP A 46 3.102 3.995 -1.193 1.00 0.00 H new ATOM 0 HA ASP A 46 6.028 4.291 -1.090 1.00 0.00 H new ATOM 0 HB2 ASP A 46 3.951 6.203 0.032 1.00 0.00 H new ATOM 0 HB3 ASP A 46 5.599 6.142 0.625 1.00 0.00 H new ATOM 653 N VAL A 47 5.918 3.624 1.444 1.00 0.00 N ATOM 654 CA VAL A 47 5.877 2.876 2.689 1.00 0.00 C ATOM 655 C VAL A 47 6.473 3.730 3.811 1.00 0.00 C ATOM 656 O VAL A 47 7.315 4.591 3.560 1.00 0.00 O ATOM 657 CB VAL A 47 6.590 1.533 2.517 1.00 0.00 C ATOM 658 CG1 VAL A 47 5.651 0.488 1.911 1.00 0.00 C ATOM 659 CG2 VAL A 47 7.855 1.689 1.671 1.00 0.00 C ATOM 0 H VAL A 47 6.803 4.095 1.258 1.00 0.00 H new ATOM 0 HA VAL A 47 4.847 2.649 2.964 1.00 0.00 H new ATOM 0 HB VAL A 47 6.888 1.183 3.505 1.00 0.00 H new ATOM 0 HG11 VAL A 47 6.182 -0.457 1.799 1.00 0.00 H new ATOM 0 HG12 VAL A 47 4.792 0.346 2.567 1.00 0.00 H new ATOM 0 HG13 VAL A 47 5.309 0.829 0.934 1.00 0.00 H new ATOM 0 HG21 VAL A 47 8.343 0.720 1.564 1.00 0.00 H new ATOM 0 HG22 VAL A 47 7.589 2.072 0.686 1.00 0.00 H new ATOM 0 HG23 VAL A 47 8.536 2.386 2.160 1.00 0.00 H new ATOM 669 N GLN A 48 6.012 3.461 5.024 1.00 0.00 N ATOM 670 CA GLN A 48 6.489 4.193 6.185 1.00 0.00 C ATOM 671 C GLN A 48 7.092 3.230 7.209 1.00 0.00 C ATOM 672 O GLN A 48 6.960 2.014 7.076 1.00 0.00 O ATOM 673 CB GLN A 48 5.366 5.024 6.808 1.00 0.00 C ATOM 674 CG GLN A 48 5.137 6.315 6.021 1.00 0.00 C ATOM 675 CD GLN A 48 5.396 7.544 6.895 1.00 0.00 C ATOM 676 OE1 GLN A 48 5.802 7.447 8.042 1.00 0.00 O ATOM 677 NE2 GLN A 48 5.138 8.701 6.293 1.00 0.00 N ATOM 0 H GLN A 48 5.313 2.746 5.228 1.00 0.00 H new ATOM 0 HA GLN A 48 7.269 4.882 5.861 1.00 0.00 H new ATOM 0 HB2 GLN A 48 4.446 4.440 6.830 1.00 0.00 H new ATOM 0 HB3 GLN A 48 5.617 5.264 7.841 1.00 0.00 H new ATOM 0 HG2 GLN A 48 5.795 6.337 5.152 1.00 0.00 H new ATOM 0 HG3 GLN A 48 4.114 6.340 5.646 1.00 0.00 H new ATOM 0 HE21 GLN A 48 4.800 8.711 5.331 1.00 0.00 H new ATOM 0 HE22 GLN A 48 5.278 9.579 6.794 1.00 0.00 H new ATOM 686 N LYS A 49 7.741 3.809 8.208 1.00 0.00 N ATOM 687 CA LYS A 49 8.365 3.017 9.255 1.00 0.00 C ATOM 688 C LYS A 49 7.281 2.446 10.171 1.00 0.00 C ATOM 689 O LYS A 49 6.102 2.761 10.014 1.00 0.00 O ATOM 690 CB LYS A 49 9.422 3.841 9.992 1.00 0.00 C ATOM 691 CG LYS A 49 10.608 2.967 10.407 1.00 0.00 C ATOM 692 CD LYS A 49 11.935 3.680 10.138 1.00 0.00 C ATOM 693 CE LYS A 49 13.091 2.680 10.073 1.00 0.00 C ATOM 694 NZ LYS A 49 13.749 2.562 11.393 1.00 0.00 N ATOM 0 H LYS A 49 7.849 4.818 8.315 1.00 0.00 H new ATOM 0 HA LYS A 49 8.898 2.169 8.825 1.00 0.00 H new ATOM 0 HB2 LYS A 49 9.769 4.651 9.350 1.00 0.00 H new ATOM 0 HB3 LYS A 49 8.979 4.302 10.875 1.00 0.00 H new ATOM 0 HG2 LYS A 49 10.531 2.722 11.466 1.00 0.00 H new ATOM 0 HG3 LYS A 49 10.580 2.025 9.859 1.00 0.00 H new ATOM 0 HD2 LYS A 49 11.872 4.231 9.199 1.00 0.00 H new ATOM 0 HD3 LYS A 49 12.125 4.411 10.924 1.00 0.00 H new ATOM 0 HE2 LYS A 49 12.719 1.705 9.757 1.00 0.00 H new ATOM 0 HE3 LYS A 49 13.816 3.002 9.326 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 14.531 1.879 11.331 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 14.121 3.490 11.680 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 13.058 2.234 12.097 1.00 0.00 H new ATOM 708 N ASP A 50 7.718 1.618 11.108 1.00 0.00 N ATOM 709 CA ASP A 50 6.800 1.000 12.049 1.00 0.00 C ATOM 710 C ASP A 50 6.038 -0.126 11.348 1.00 0.00 C ATOM 711 O ASP A 50 6.080 -1.275 11.784 1.00 0.00 O ATOM 712 CB ASP A 50 5.776 2.013 12.565 1.00 0.00 C ATOM 713 CG ASP A 50 5.207 1.709 13.952 1.00 0.00 C ATOM 714 OD1 ASP A 50 5.297 0.529 14.356 1.00 0.00 O ATOM 715 OD2 ASP A 50 4.695 2.662 14.578 1.00 0.00 O ATOM 0 H ASP A 50 8.697 1.360 11.236 1.00 0.00 H new ATOM 0 HA ASP A 50 7.383 0.617 12.886 1.00 0.00 H new ATOM 0 HB2 ASP A 50 6.242 2.998 12.588 1.00 0.00 H new ATOM 0 HB3 ASP A 50 4.951 2.067 11.854 1.00 0.00 H new ATOM 720 N GLY A 51 5.358 0.243 10.272 1.00 0.00 N ATOM 721 CA GLY A 51 4.588 -0.722 9.505 1.00 0.00 C ATOM 722 C GLY A 51 3.396 -0.051 8.820 1.00 0.00 C ATOM 723 O GLY A 51 2.287 -0.583 8.834 1.00 0.00 O ATOM 0 H GLY A 51 5.324 1.197 9.913 1.00 0.00 H new ATOM 0 HA2 GLY A 51 5.227 -1.189 8.756 1.00 0.00 H new ATOM 0 HA3 GLY A 51 4.235 -1.516 10.163 1.00 0.00 H new ATOM 727 N MET A 52 3.665 1.108 8.236 1.00 0.00 N ATOM 728 CA MET A 52 2.628 1.857 7.547 1.00 0.00 C ATOM 729 C MET A 52 2.898 1.908 6.042 1.00 0.00 C ATOM 730 O MET A 52 4.024 1.681 5.601 1.00 0.00 O ATOM 731 CB MET A 52 2.570 3.280 8.104 1.00 0.00 C ATOM 732 CG MET A 52 1.609 3.366 9.292 1.00 0.00 C ATOM 733 SD MET A 52 0.526 4.772 9.101 1.00 0.00 S ATOM 734 CE MET A 52 -0.381 4.271 7.647 1.00 0.00 C ATOM 0 H MET A 52 4.586 1.546 8.226 1.00 0.00 H new ATOM 0 HA MET A 52 1.674 1.355 7.710 1.00 0.00 H new ATOM 0 HB2 MET A 52 3.567 3.593 8.415 1.00 0.00 H new ATOM 0 HB3 MET A 52 2.249 3.968 7.322 1.00 0.00 H new ATOM 0 HG2 MET A 52 1.021 2.451 9.362 1.00 0.00 H new ATOM 0 HG3 MET A 52 2.173 3.454 10.221 1.00 0.00 H new ATOM 0 HE1 MET A 52 -1.352 4.766 7.635 1.00 0.00 H new ATOM 0 HE2 MET A 52 0.179 4.550 6.755 1.00 0.00 H new ATOM 0 HE3 MET A 52 -0.525 3.191 7.662 1.00 0.00 H new ATOM 744 N GLY A 53 1.846 2.208 5.294 1.00 0.00 N ATOM 745 CA GLY A 53 1.955 2.292 3.848 1.00 0.00 C ATOM 746 C GLY A 53 0.866 3.197 3.267 1.00 0.00 C ATOM 747 O GLY A 53 -0.084 3.555 3.962 1.00 0.00 O ATOM 0 H GLY A 53 0.914 2.396 5.663 1.00 0.00 H new ATOM 0 HA2 GLY A 53 2.937 2.678 3.576 1.00 0.00 H new ATOM 0 HA3 GLY A 53 1.873 1.295 3.415 1.00 0.00 H new ATOM 751 N MET A 54 1.040 3.540 1.999 1.00 0.00 N ATOM 752 CA MET A 54 0.084 4.396 1.318 1.00 0.00 C ATOM 753 C MET A 54 0.090 4.133 -0.190 1.00 0.00 C ATOM 754 O MET A 54 1.148 4.118 -0.817 1.00 0.00 O ATOM 755 CB MET A 54 0.432 5.862 1.582 1.00 0.00 C ATOM 756 CG MET A 54 -0.820 6.740 1.536 1.00 0.00 C ATOM 757 SD MET A 54 -0.432 8.320 0.802 1.00 0.00 S ATOM 758 CE MET A 54 -0.765 7.955 -0.913 1.00 0.00 C ATOM 0 H MET A 54 1.829 3.241 1.426 1.00 0.00 H new ATOM 0 HA MET A 54 -0.912 4.175 1.703 1.00 0.00 H new ATOM 0 HB2 MET A 54 0.911 5.956 2.557 1.00 0.00 H new ATOM 0 HB3 MET A 54 1.151 6.208 0.839 1.00 0.00 H new ATOM 0 HG2 MET A 54 -1.601 6.244 0.959 1.00 0.00 H new ATOM 0 HG3 MET A 54 -1.210 6.884 2.543 1.00 0.00 H new ATOM 0 HE1 MET A 54 -0.423 8.783 -1.534 1.00 0.00 H new ATOM 0 HE2 MET A 54 -0.239 7.044 -1.200 1.00 0.00 H new ATOM 0 HE3 MET A 54 -1.837 7.815 -1.054 1.00 0.00 H new ATOM 768 N VAL A 55 -1.104 3.932 -0.728 1.00 0.00 N ATOM 769 CA VAL A 55 -1.249 3.670 -2.150 1.00 0.00 C ATOM 770 C VAL A 55 -2.452 4.449 -2.687 1.00 0.00 C ATOM 771 O VAL A 55 -3.525 4.434 -2.085 1.00 0.00 O ATOM 772 CB VAL A 55 -1.354 2.164 -2.396 1.00 0.00 C ATOM 773 CG1 VAL A 55 -0.042 1.606 -2.952 1.00 0.00 C ATOM 774 CG2 VAL A 55 -1.767 1.427 -1.121 1.00 0.00 C ATOM 0 H VAL A 55 -1.980 3.945 -0.205 1.00 0.00 H new ATOM 0 HA VAL A 55 -0.369 4.014 -2.694 1.00 0.00 H new ATOM 0 HB VAL A 55 -2.131 2.001 -3.143 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -0.144 0.534 -3.118 1.00 0.00 H new ATOM 0 HG12 VAL A 55 0.192 2.098 -3.896 1.00 0.00 H new ATOM 0 HG13 VAL A 55 0.762 1.788 -2.239 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -1.834 0.358 -1.324 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -1.024 1.603 -0.343 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -2.737 1.794 -0.786 1.00 0.00 H new ATOM 784 N GLU A 56 -2.232 5.112 -3.813 1.00 0.00 N ATOM 785 CA GLU A 56 -3.284 5.895 -4.437 1.00 0.00 C ATOM 786 C GLU A 56 -3.814 5.177 -5.680 1.00 0.00 C ATOM 787 O GLU A 56 -3.070 4.469 -6.357 1.00 0.00 O ATOM 788 CB GLU A 56 -2.788 7.300 -4.786 1.00 0.00 C ATOM 789 CG GLU A 56 -2.119 7.960 -3.579 1.00 0.00 C ATOM 790 CD GLU A 56 -1.650 9.376 -3.918 1.00 0.00 C ATOM 791 OE1 GLU A 56 -2.533 10.211 -4.213 1.00 0.00 O ATOM 792 OE2 GLU A 56 -0.420 9.593 -3.875 1.00 0.00 O ATOM 0 H GLU A 56 -1.341 5.123 -4.309 1.00 0.00 H new ATOM 0 HA GLU A 56 -4.103 6.000 -3.725 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -2.081 7.245 -5.613 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -3.625 7.912 -5.122 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -2.820 7.995 -2.745 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -1.269 7.359 -3.256 1.00 0.00 H new ATOM 799 N TYR A 57 -5.096 5.384 -5.942 1.00 0.00 N ATOM 800 CA TYR A 57 -5.734 4.765 -7.092 1.00 0.00 C ATOM 801 C TYR A 57 -6.291 5.823 -8.046 1.00 0.00 C ATOM 802 O TYR A 57 -6.809 6.849 -7.606 1.00 0.00 O ATOM 803 CB TYR A 57 -6.894 3.937 -6.535 1.00 0.00 C ATOM 804 CG TYR A 57 -6.464 2.617 -5.891 1.00 0.00 C ATOM 805 CD1 TYR A 57 -5.898 1.624 -6.665 1.00 0.00 C ATOM 806 CD2 TYR A 57 -6.640 2.421 -4.536 1.00 0.00 C ATOM 807 CE1 TYR A 57 -5.493 0.382 -6.058 1.00 0.00 C ATOM 808 CE2 TYR A 57 -6.235 1.179 -3.930 1.00 0.00 C ATOM 809 CZ TYR A 57 -5.681 0.221 -4.721 1.00 0.00 C ATOM 810 OH TYR A 57 -5.299 -0.952 -4.149 1.00 0.00 O ATOM 0 H TYR A 57 -5.710 5.971 -5.378 1.00 0.00 H new ATOM 0 HA TYR A 57 -5.018 4.161 -7.649 1.00 0.00 H new ATOM 0 HB2 TYR A 57 -7.430 4.532 -5.796 1.00 0.00 H new ATOM 0 HB3 TYR A 57 -7.595 3.724 -7.342 1.00 0.00 H new ATOM 0 HD1 TYR A 57 -5.759 1.778 -7.725 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -7.081 3.199 -3.931 1.00 0.00 H new ATOM 0 HE1 TYR A 57 -5.050 -0.404 -6.652 1.00 0.00 H new ATOM 0 HE2 TYR A 57 -6.368 1.012 -2.871 1.00 0.00 H new ATOM 0 HH TYR A 57 -4.701 -1.434 -4.758 1.00 0.00 H new ATOM 820 N LEU A 58 -6.166 5.538 -9.333 1.00 0.00 N ATOM 821 CA LEU A 58 -6.650 6.453 -10.353 1.00 0.00 C ATOM 822 C LEU A 58 -8.175 6.354 -10.438 1.00 0.00 C ATOM 823 O LEU A 58 -8.828 7.241 -10.984 1.00 0.00 O ATOM 824 CB LEU A 58 -5.942 6.195 -11.685 1.00 0.00 C ATOM 825 CG LEU A 58 -4.442 6.497 -11.716 1.00 0.00 C ATOM 826 CD1 LEU A 58 -3.912 6.493 -13.151 1.00 0.00 C ATOM 827 CD2 LEU A 58 -4.132 7.810 -10.994 1.00 0.00 C ATOM 0 H LEU A 58 -5.736 4.686 -9.694 1.00 0.00 H new ATOM 0 HA LEU A 58 -6.411 7.482 -10.086 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -6.088 5.149 -11.955 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -6.429 6.794 -12.455 1.00 0.00 H new ATOM 0 HG LEU A 58 -3.922 5.704 -11.178 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -2.844 6.710 -13.145 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -4.081 5.513 -13.598 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -4.433 7.252 -13.734 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -3.059 8.001 -11.031 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -4.663 8.628 -11.482 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -4.452 7.738 -9.955 1.00 0.00 H new ATOM 839 N ARG A 59 -8.697 5.266 -9.890 1.00 0.00 N ATOM 840 CA ARG A 59 -10.132 5.040 -9.898 1.00 0.00 C ATOM 841 C ARG A 59 -10.667 4.978 -8.465 1.00 0.00 C ATOM 842 O ARG A 59 -10.038 4.387 -7.589 1.00 0.00 O ATOM 843 CB ARG A 59 -10.481 3.738 -10.622 1.00 0.00 C ATOM 844 CG ARG A 59 -9.995 3.770 -12.072 1.00 0.00 C ATOM 845 CD ARG A 59 -10.884 4.674 -12.928 1.00 0.00 C ATOM 846 NE ARG A 59 -12.183 4.013 -13.182 1.00 0.00 N ATOM 847 CZ ARG A 59 -13.268 4.167 -12.411 1.00 0.00 C ATOM 848 NH1 ARG A 59 -13.216 4.961 -11.333 1.00 0.00 N ATOM 849 NH2 ARG A 59 -14.405 3.528 -12.718 1.00 0.00 N ATOM 0 H ARG A 59 -8.152 4.532 -9.438 1.00 0.00 H new ATOM 0 HA ARG A 59 -10.596 5.872 -10.428 1.00 0.00 H new ATOM 0 HB2 ARG A 59 -10.027 2.895 -10.101 1.00 0.00 H new ATOM 0 HB3 ARG A 59 -11.560 3.583 -10.600 1.00 0.00 H new ATOM 0 HG2 ARG A 59 -8.966 4.128 -12.107 1.00 0.00 H new ATOM 0 HG3 ARG A 59 -9.995 2.760 -12.482 1.00 0.00 H new ATOM 0 HD2 ARG A 59 -11.044 5.626 -12.421 1.00 0.00 H new ATOM 0 HD3 ARG A 59 -10.388 4.895 -13.873 1.00 0.00 H new ATOM 0 HE ARG A 59 -12.257 3.402 -13.995 1.00 0.00 H new ATOM 0 HH11 ARG A 59 -12.351 5.448 -11.100 1.00 0.00 H new ATOM 0 HH12 ARG A 59 -14.042 5.079 -10.746 1.00 0.00 H new ATOM 0 HH21 ARG A 59 -14.445 2.924 -13.539 1.00 0.00 H new ATOM 0 HH22 ARG A 59 -15.231 3.646 -12.131 1.00 0.00 H new ATOM 863 N LYS A 60 -11.823 5.597 -8.272 1.00 0.00 N ATOM 864 CA LYS A 60 -12.449 5.619 -6.961 1.00 0.00 C ATOM 865 C LYS A 60 -12.760 4.186 -6.524 1.00 0.00 C ATOM 866 O LYS A 60 -12.349 3.759 -5.446 1.00 0.00 O ATOM 867 CB LYS A 60 -13.672 6.539 -6.968 1.00 0.00 C ATOM 868 CG LYS A 60 -14.308 6.615 -5.578 1.00 0.00 C ATOM 869 CD LYS A 60 -15.687 7.273 -5.642 1.00 0.00 C ATOM 870 CE LYS A 60 -16.456 7.064 -4.335 1.00 0.00 C ATOM 871 NZ LYS A 60 -17.364 8.204 -4.080 1.00 0.00 N ATOM 0 H LYS A 60 -12.342 6.087 -9.001 1.00 0.00 H new ATOM 0 HA LYS A 60 -11.767 6.037 -6.220 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -13.379 7.537 -7.293 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -14.404 6.172 -7.687 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -14.399 5.612 -5.160 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -13.661 7.182 -4.909 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -15.576 8.340 -5.836 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -16.255 6.855 -6.473 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -17.030 6.139 -4.388 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -15.755 6.957 -3.507 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -17.878 8.046 -3.190 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -16.809 9.081 -4.009 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -18.044 8.288 -4.862 1.00 0.00 H new ATOM 885 N GLU A 61 -13.481 3.482 -7.384 1.00 0.00 N ATOM 886 CA GLU A 61 -13.851 2.106 -7.101 1.00 0.00 C ATOM 887 C GLU A 61 -12.631 1.316 -6.625 1.00 0.00 C ATOM 888 O GLU A 61 -12.665 0.692 -5.566 1.00 0.00 O ATOM 889 CB GLU A 61 -14.489 1.447 -8.325 1.00 0.00 C ATOM 890 CG GLU A 61 -16.016 1.482 -8.234 1.00 0.00 C ATOM 891 CD GLU A 61 -16.654 1.140 -9.582 1.00 0.00 C ATOM 892 OE1 GLU A 61 -16.836 -0.070 -9.833 1.00 0.00 O ATOM 893 OE2 GLU A 61 -16.944 2.098 -10.331 1.00 0.00 O ATOM 0 H GLU A 61 -13.819 3.839 -8.278 1.00 0.00 H new ATOM 0 HA GLU A 61 -14.593 2.106 -6.302 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -14.163 1.960 -9.230 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -14.150 0.414 -8.405 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -16.355 0.774 -7.477 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -16.342 2.472 -7.914 1.00 0.00 H new ATOM 900 N ASP A 62 -11.581 1.367 -7.432 1.00 0.00 N ATOM 901 CA ASP A 62 -10.352 0.663 -7.107 1.00 0.00 C ATOM 902 C ASP A 62 -10.072 0.800 -5.609 1.00 0.00 C ATOM 903 O ASP A 62 -9.846 -0.196 -4.923 1.00 0.00 O ATOM 904 CB ASP A 62 -9.162 1.254 -7.866 1.00 0.00 C ATOM 905 CG ASP A 62 -9.045 0.816 -9.327 1.00 0.00 C ATOM 906 OD1 ASP A 62 -9.849 -0.054 -9.725 1.00 0.00 O ATOM 907 OD2 ASP A 62 -8.154 1.362 -10.014 1.00 0.00 O ATOM 0 H ASP A 62 -11.556 1.885 -8.310 1.00 0.00 H new ATOM 0 HA ASP A 62 -10.477 -0.382 -7.389 1.00 0.00 H new ATOM 0 HB2 ASP A 62 -9.233 2.341 -7.833 1.00 0.00 H new ATOM 0 HB3 ASP A 62 -8.245 0.978 -7.345 1.00 0.00 H new ATOM 912 N MET A 63 -10.097 2.041 -5.146 1.00 0.00 N ATOM 913 CA MET A 63 -9.848 2.320 -3.742 1.00 0.00 C ATOM 914 C MET A 63 -10.736 1.455 -2.845 1.00 0.00 C ATOM 915 O MET A 63 -10.237 0.626 -2.085 1.00 0.00 O ATOM 916 CB MET A 63 -10.123 3.798 -3.459 1.00 0.00 C ATOM 917 CG MET A 63 -9.497 4.228 -2.130 1.00 0.00 C ATOM 918 SD MET A 63 -9.815 5.960 -1.837 1.00 0.00 S ATOM 919 CE MET A 63 -11.526 6.050 -2.340 1.00 0.00 C ATOM 0 H MET A 63 -10.286 2.864 -5.718 1.00 0.00 H new ATOM 0 HA MET A 63 -8.806 2.086 -3.524 1.00 0.00 H new ATOM 0 HB2 MET A 63 -9.721 4.408 -4.268 1.00 0.00 H new ATOM 0 HB3 MET A 63 -11.199 3.973 -3.432 1.00 0.00 H new ATOM 0 HG2 MET A 63 -9.908 3.632 -1.315 1.00 0.00 H new ATOM 0 HG3 MET A 63 -8.423 4.045 -2.149 1.00 0.00 H new ATOM 0 HE1 MET A 63 -11.953 6.997 -2.010 1.00 0.00 H new ATOM 0 HE2 MET A 63 -11.590 5.982 -3.426 1.00 0.00 H new ATOM 0 HE3 MET A 63 -12.081 5.226 -1.892 1.00 0.00 H new ATOM 929 N GLU A 64 -12.037 1.677 -2.963 1.00 0.00 N ATOM 930 CA GLU A 64 -12.999 0.928 -2.173 1.00 0.00 C ATOM 931 C GLU A 64 -12.823 -0.574 -2.406 1.00 0.00 C ATOM 932 O GLU A 64 -12.812 -1.356 -1.456 1.00 0.00 O ATOM 933 CB GLU A 64 -14.430 1.368 -2.490 1.00 0.00 C ATOM 934 CG GLU A 64 -14.593 2.878 -2.308 1.00 0.00 C ATOM 935 CD GLU A 64 -16.052 3.243 -2.031 1.00 0.00 C ATOM 936 OE1 GLU A 64 -16.915 2.742 -2.784 1.00 0.00 O ATOM 937 OE2 GLU A 64 -16.272 4.014 -1.072 1.00 0.00 O ATOM 0 H GLU A 64 -12.447 2.365 -3.594 1.00 0.00 H new ATOM 0 HA GLU A 64 -12.815 1.136 -1.119 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -14.680 1.093 -3.515 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -15.128 0.842 -1.839 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -13.967 3.218 -1.483 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -14.249 3.395 -3.204 1.00 0.00 H new ATOM 944 N TYR A 65 -12.689 -0.932 -3.674 1.00 0.00 N ATOM 945 CA TYR A 65 -12.514 -2.326 -4.044 1.00 0.00 C ATOM 946 C TYR A 65 -11.395 -2.974 -3.225 1.00 0.00 C ATOM 947 O TYR A 65 -11.644 -3.890 -2.443 1.00 0.00 O ATOM 948 CB TYR A 65 -12.113 -2.324 -5.520 1.00 0.00 C ATOM 949 CG TYR A 65 -11.733 -3.703 -6.064 1.00 0.00 C ATOM 950 CD1 TYR A 65 -10.468 -4.207 -5.843 1.00 0.00 C ATOM 951 CD2 TYR A 65 -12.656 -4.442 -6.776 1.00 0.00 C ATOM 952 CE1 TYR A 65 -10.110 -5.505 -6.355 1.00 0.00 C ATOM 953 CE2 TYR A 65 -12.298 -5.740 -7.288 1.00 0.00 C ATOM 954 CZ TYR A 65 -11.043 -6.207 -7.052 1.00 0.00 C ATOM 955 OH TYR A 65 -10.706 -7.433 -7.535 1.00 0.00 O ATOM 0 H TYR A 65 -12.698 -0.281 -4.459 1.00 0.00 H new ATOM 0 HA TYR A 65 -13.429 -2.889 -3.860 1.00 0.00 H new ATOM 0 HB2 TYR A 65 -12.939 -1.927 -6.110 1.00 0.00 H new ATOM 0 HB3 TYR A 65 -11.270 -1.646 -5.656 1.00 0.00 H new ATOM 0 HD1 TYR A 65 -9.746 -3.628 -5.286 1.00 0.00 H new ATOM 0 HD2 TYR A 65 -13.646 -4.047 -6.949 1.00 0.00 H new ATOM 0 HE1 TYR A 65 -9.123 -5.911 -6.189 1.00 0.00 H new ATOM 0 HE2 TYR A 65 -13.010 -6.329 -7.847 1.00 0.00 H new ATOM 0 HH TYR A 65 -11.471 -7.819 -8.011 1.00 0.00 H new ATOM 965 N ALA A 66 -10.186 -2.473 -3.434 1.00 0.00 N ATOM 966 CA ALA A 66 -9.029 -2.991 -2.725 1.00 0.00 C ATOM 967 C ALA A 66 -9.252 -2.846 -1.218 1.00 0.00 C ATOM 968 O ALA A 66 -8.869 -3.722 -0.443 1.00 0.00 O ATOM 969 CB ALA A 66 -7.770 -2.262 -3.200 1.00 0.00 C ATOM 0 H ALA A 66 -9.983 -1.714 -4.084 1.00 0.00 H new ATOM 0 HA ALA A 66 -8.892 -4.051 -2.938 1.00 0.00 H new ATOM 0 HB1 ALA A 66 -6.902 -2.651 -2.668 1.00 0.00 H new ATOM 0 HB2 ALA A 66 -7.640 -2.420 -4.271 1.00 0.00 H new ATOM 0 HB3 ALA A 66 -7.870 -1.195 -3.000 1.00 0.00 H new ATOM 975 N LEU A 67 -9.870 -1.734 -0.848 1.00 0.00 N ATOM 976 CA LEU A 67 -10.149 -1.464 0.552 1.00 0.00 C ATOM 977 C LEU A 67 -10.859 -2.670 1.169 1.00 0.00 C ATOM 978 O LEU A 67 -10.380 -3.245 2.146 1.00 0.00 O ATOM 979 CB LEU A 67 -10.923 -0.152 0.701 1.00 0.00 C ATOM 980 CG LEU A 67 -10.084 1.127 0.689 1.00 0.00 C ATOM 981 CD1 LEU A 67 -10.962 2.356 0.443 1.00 0.00 C ATOM 982 CD2 LEU A 67 -9.263 1.257 1.973 1.00 0.00 C ATOM 0 H LEU A 67 -10.185 -1.010 -1.493 1.00 0.00 H new ATOM 0 HA LEU A 67 -9.220 -1.324 1.105 1.00 0.00 H new ATOM 0 HB2 LEU A 67 -11.654 -0.091 -0.105 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -11.482 -0.187 1.636 1.00 0.00 H new ATOM 0 HG LEU A 67 -9.378 1.064 -0.139 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -10.341 3.252 0.439 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -11.464 2.258 -0.520 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -11.708 2.435 1.234 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -8.676 2.175 1.938 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -9.933 1.287 2.832 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -8.594 0.402 2.065 1.00 0.00 H new ATOM 994 N ARG A 68 -11.990 -3.019 0.573 1.00 0.00 N ATOM 995 CA ARG A 68 -12.771 -4.147 1.052 1.00 0.00 C ATOM 996 C ARG A 68 -12.070 -5.463 0.707 1.00 0.00 C ATOM 997 O ARG A 68 -11.626 -6.186 1.597 1.00 0.00 O ATOM 998 CB ARG A 68 -14.172 -4.147 0.437 1.00 0.00 C ATOM 999 CG ARG A 68 -14.856 -2.793 0.631 1.00 0.00 C ATOM 1000 CD ARG A 68 -15.191 -2.554 2.105 1.00 0.00 C ATOM 1001 NE ARG A 68 -15.462 -1.117 2.336 1.00 0.00 N ATOM 1002 CZ ARG A 68 -16.023 -0.628 3.450 1.00 0.00 C ATOM 1003 NH1 ARG A 68 -16.375 -1.457 4.442 1.00 0.00 N ATOM 1004 NH2 ARG A 68 -16.231 0.690 3.573 1.00 0.00 N ATOM 0 H ARG A 68 -12.384 -2.541 -0.237 1.00 0.00 H new ATOM 0 HA ARG A 68 -12.861 -4.052 2.134 1.00 0.00 H new ATOM 0 HB2 ARG A 68 -14.106 -4.376 -0.627 1.00 0.00 H new ATOM 0 HB3 ARG A 68 -14.774 -4.932 0.895 1.00 0.00 H new ATOM 0 HG2 ARG A 68 -14.205 -1.997 0.269 1.00 0.00 H new ATOM 0 HG3 ARG A 68 -15.768 -2.754 0.036 1.00 0.00 H new ATOM 0 HD2 ARG A 68 -16.060 -3.147 2.390 1.00 0.00 H new ATOM 0 HD3 ARG A 68 -14.362 -2.882 2.733 1.00 0.00 H new ATOM 0 HE ARG A 68 -15.206 -0.458 1.601 1.00 0.00 H new ATOM 0 HH11 ARG A 68 -16.216 -2.460 4.349 1.00 0.00 H new ATOM 0 HH12 ARG A 68 -16.802 -1.085 5.290 1.00 0.00 H new ATOM 0 HH21 ARG A 68 -15.962 1.321 2.818 1.00 0.00 H new ATOM 0 HH22 ARG A 68 -16.658 1.062 4.421 1.00 0.00 H new ATOM 1018 N LYS A 69 -11.992 -5.733 -0.588 1.00 0.00 N ATOM 1019 CA LYS A 69 -11.352 -6.948 -1.062 1.00 0.00 C ATOM 1020 C LYS A 69 -10.159 -7.276 -0.162 1.00 0.00 C ATOM 1021 O LYS A 69 -10.125 -8.330 0.471 1.00 0.00 O ATOM 1022 CB LYS A 69 -10.989 -6.821 -2.543 1.00 0.00 C ATOM 1023 CG LYS A 69 -12.161 -7.241 -3.433 1.00 0.00 C ATOM 1024 CD LYS A 69 -13.302 -6.225 -3.352 1.00 0.00 C ATOM 1025 CE LYS A 69 -14.438 -6.600 -4.306 1.00 0.00 C ATOM 1026 NZ LYS A 69 -15.346 -7.580 -3.671 1.00 0.00 N ATOM 0 H LYS A 69 -12.362 -5.131 -1.324 1.00 0.00 H new ATOM 0 HA LYS A 69 -12.041 -7.790 -0.998 1.00 0.00 H new ATOM 0 HB2 LYS A 69 -10.710 -5.791 -2.766 1.00 0.00 H new ATOM 0 HB3 LYS A 69 -10.120 -7.442 -2.763 1.00 0.00 H new ATOM 0 HG2 LYS A 69 -11.824 -7.333 -4.465 1.00 0.00 H new ATOM 0 HG3 LYS A 69 -12.521 -8.223 -3.127 1.00 0.00 H new ATOM 0 HD2 LYS A 69 -13.680 -6.178 -2.331 1.00 0.00 H new ATOM 0 HD3 LYS A 69 -12.928 -5.232 -3.599 1.00 0.00 H new ATOM 0 HE2 LYS A 69 -14.996 -5.706 -4.585 1.00 0.00 H new ATOM 0 HE3 LYS A 69 -14.026 -7.019 -5.224 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 -16.111 -7.823 -4.332 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 -14.813 -8.439 -3.426 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 -15.753 -7.167 -2.807 1.00 0.00 H new ATOM 1040 N LEU A 70 -9.209 -6.353 -0.134 1.00 0.00 N ATOM 1041 CA LEU A 70 -8.017 -6.530 0.677 1.00 0.00 C ATOM 1042 C LEU A 70 -8.407 -6.526 2.157 1.00 0.00 C ATOM 1043 O LEU A 70 -8.224 -7.523 2.853 1.00 0.00 O ATOM 1044 CB LEU A 70 -6.962 -5.481 0.317 1.00 0.00 C ATOM 1045 CG LEU A 70 -6.701 -5.279 -1.177 1.00 0.00 C ATOM 1046 CD1 LEU A 70 -5.795 -4.070 -1.417 1.00 0.00 C ATOM 1047 CD2 LEU A 70 -6.137 -6.552 -1.812 1.00 0.00 C ATOM 0 H LEU A 70 -9.241 -5.480 -0.660 1.00 0.00 H new ATOM 0 HA LEU A 70 -7.556 -7.496 0.470 1.00 0.00 H new ATOM 0 HB2 LEU A 70 -7.267 -4.526 0.745 1.00 0.00 H new ATOM 0 HB3 LEU A 70 -6.023 -5.759 0.795 1.00 0.00 H new ATOM 0 HG LEU A 70 -7.653 -5.070 -1.665 1.00 0.00 H new ATOM 0 HD11 LEU A 70 -5.625 -3.949 -2.487 1.00 0.00 H new ATOM 0 HD12 LEU A 70 -6.272 -3.173 -1.022 1.00 0.00 H new ATOM 0 HD13 LEU A 70 -4.841 -4.225 -0.914 1.00 0.00 H new ATOM 0 HD21 LEU A 70 -5.960 -6.381 -2.874 1.00 0.00 H new ATOM 0 HD22 LEU A 70 -5.198 -6.816 -1.326 1.00 0.00 H new ATOM 0 HD23 LEU A 70 -6.850 -7.367 -1.689 1.00 0.00 H new ATOM 1059 N ASP A 71 -8.937 -5.392 2.593 1.00 0.00 N ATOM 1060 CA ASP A 71 -9.354 -5.245 3.977 1.00 0.00 C ATOM 1061 C ASP A 71 -8.684 -6.329 4.825 1.00 0.00 C ATOM 1062 O ASP A 71 -9.249 -7.403 5.024 1.00 0.00 O ATOM 1063 CB ASP A 71 -10.869 -5.406 4.115 1.00 0.00 C ATOM 1064 CG ASP A 71 -11.406 -5.273 5.542 1.00 0.00 C ATOM 1065 OD1 ASP A 71 -11.143 -4.214 6.150 1.00 0.00 O ATOM 1066 OD2 ASP A 71 -12.067 -6.234 5.991 1.00 0.00 O ATOM 0 H ASP A 71 -9.087 -4.567 2.012 1.00 0.00 H new ATOM 0 HA ASP A 71 -9.065 -4.249 4.313 1.00 0.00 H new ATOM 0 HB2 ASP A 71 -11.357 -4.660 3.488 1.00 0.00 H new ATOM 0 HB3 ASP A 71 -11.152 -6.384 3.726 1.00 0.00 H new ATOM 1071 N ASP A 72 -7.490 -6.008 5.302 1.00 0.00 N ATOM 1072 CA ASP A 72 -6.738 -6.940 6.124 1.00 0.00 C ATOM 1073 C ASP A 72 -6.296 -8.128 5.266 1.00 0.00 C ATOM 1074 O ASP A 72 -7.072 -9.053 5.034 1.00 0.00 O ATOM 1075 CB ASP A 72 -7.595 -7.479 7.271 1.00 0.00 C ATOM 1076 CG ASP A 72 -6.811 -8.111 8.423 1.00 0.00 C ATOM 1077 OD1 ASP A 72 -5.579 -8.248 8.262 1.00 0.00 O ATOM 1078 OD2 ASP A 72 -7.461 -8.442 9.438 1.00 0.00 O ATOM 0 H ASP A 72 -7.025 -5.116 5.135 1.00 0.00 H new ATOM 0 HA ASP A 72 -5.879 -6.410 6.534 1.00 0.00 H new ATOM 0 HB2 ASP A 72 -8.199 -6.663 7.667 1.00 0.00 H new ATOM 0 HB3 ASP A 72 -8.285 -8.222 6.871 1.00 0.00 H new ATOM 1083 N THR A 73 -5.051 -8.063 4.819 1.00 0.00 N ATOM 1084 CA THR A 73 -4.496 -9.121 3.992 1.00 0.00 C ATOM 1085 C THR A 73 -3.124 -9.547 4.519 1.00 0.00 C ATOM 1086 O THR A 73 -2.511 -8.832 5.310 1.00 0.00 O ATOM 1087 CB THR A 73 -4.463 -8.623 2.546 1.00 0.00 C ATOM 1088 OG1 THR A 73 -3.890 -7.322 2.640 1.00 0.00 O ATOM 1089 CG2 THR A 73 -5.863 -8.374 1.980 1.00 0.00 C ATOM 0 H THR A 73 -4.410 -7.294 5.014 1.00 0.00 H new ATOM 0 HA THR A 73 -5.116 -10.017 4.029 1.00 0.00 H new ATOM 0 HB THR A 73 -3.944 -9.352 1.923 1.00 0.00 H new ATOM 0 HG1 THR A 73 -3.830 -6.926 1.746 1.00 0.00 H new ATOM 0 HG21 THR A 73 -5.782 -8.022 0.952 1.00 0.00 H new ATOM 0 HG22 THR A 73 -6.435 -9.302 2.002 1.00 0.00 H new ATOM 0 HG23 THR A 73 -6.370 -7.621 2.583 1.00 0.00 H new ATOM 1097 N LYS A 74 -2.684 -10.709 4.060 1.00 0.00 N ATOM 1098 CA LYS A 74 -1.396 -11.238 4.476 1.00 0.00 C ATOM 1099 C LYS A 74 -0.324 -10.806 3.473 1.00 0.00 C ATOM 1100 O LYS A 74 -0.192 -11.403 2.405 1.00 0.00 O ATOM 1101 CB LYS A 74 -1.478 -12.753 4.674 1.00 0.00 C ATOM 1102 CG LYS A 74 -0.125 -13.324 5.101 1.00 0.00 C ATOM 1103 CD LYS A 74 -0.267 -14.769 5.584 1.00 0.00 C ATOM 1104 CE LYS A 74 0.640 -15.707 4.785 1.00 0.00 C ATOM 1105 NZ LYS A 74 1.124 -16.813 5.640 1.00 0.00 N ATOM 0 H LYS A 74 -3.196 -11.299 3.404 1.00 0.00 H new ATOM 0 HA LYS A 74 -1.111 -10.828 5.445 1.00 0.00 H new ATOM 0 HB2 LYS A 74 -2.229 -12.984 5.429 1.00 0.00 H new ATOM 0 HB3 LYS A 74 -1.801 -13.228 3.747 1.00 0.00 H new ATOM 0 HG2 LYS A 74 0.571 -13.284 4.263 1.00 0.00 H new ATOM 0 HG3 LYS A 74 0.298 -12.711 5.897 1.00 0.00 H new ATOM 0 HD2 LYS A 74 -0.015 -14.829 6.643 1.00 0.00 H new ATOM 0 HD3 LYS A 74 -1.304 -15.089 5.485 1.00 0.00 H new ATOM 0 HE2 LYS A 74 0.094 -16.111 3.932 1.00 0.00 H new ATOM 0 HE3 LYS A 74 1.488 -15.150 4.386 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 1.738 -17.440 5.082 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 1.662 -16.423 6.440 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 0.312 -17.354 6.000 1.00 0.00 H new ATOM 1119 N PHE A 75 0.413 -9.773 3.852 1.00 0.00 N ATOM 1120 CA PHE A 75 1.469 -9.254 2.999 1.00 0.00 C ATOM 1121 C PHE A 75 2.784 -9.999 3.241 1.00 0.00 C ATOM 1122 O PHE A 75 3.247 -10.096 4.376 1.00 0.00 O ATOM 1123 CB PHE A 75 1.657 -7.781 3.365 1.00 0.00 C ATOM 1124 CG PHE A 75 2.792 -7.090 2.607 1.00 0.00 C ATOM 1125 CD1 PHE A 75 2.791 -7.077 1.247 1.00 0.00 C ATOM 1126 CD2 PHE A 75 3.802 -6.491 3.292 1.00 0.00 C ATOM 1127 CE1 PHE A 75 3.845 -6.436 0.543 1.00 0.00 C ATOM 1128 CE2 PHE A 75 4.856 -5.850 2.588 1.00 0.00 C ATOM 1129 CZ PHE A 75 4.855 -5.836 1.228 1.00 0.00 C ATOM 0 H PHE A 75 0.300 -9.281 4.738 1.00 0.00 H new ATOM 0 HA PHE A 75 1.197 -9.381 1.951 1.00 0.00 H new ATOM 0 HB2 PHE A 75 0.727 -7.248 3.170 1.00 0.00 H new ATOM 0 HB3 PHE A 75 1.850 -7.705 4.435 1.00 0.00 H new ATOM 0 HD1 PHE A 75 1.989 -7.554 0.703 1.00 0.00 H new ATOM 0 HD2 PHE A 75 3.803 -6.503 4.372 1.00 0.00 H new ATOM 0 HE1 PHE A 75 3.844 -6.425 -0.537 1.00 0.00 H new ATOM 0 HE2 PHE A 75 5.658 -5.374 3.132 1.00 0.00 H new ATOM 0 HZ PHE A 75 5.656 -5.349 0.692 1.00 0.00 H new ATOM 1139 N ARG A 76 3.349 -10.504 2.154 1.00 0.00 N ATOM 1140 CA ARG A 76 4.601 -11.237 2.233 1.00 0.00 C ATOM 1141 C ARG A 76 5.778 -10.313 1.914 1.00 0.00 C ATOM 1142 O ARG A 76 5.900 -9.822 0.792 1.00 0.00 O ATOM 1143 CB ARG A 76 4.611 -12.418 1.261 1.00 0.00 C ATOM 1144 CG ARG A 76 5.725 -13.407 1.610 1.00 0.00 C ATOM 1145 CD ARG A 76 5.555 -14.719 0.840 1.00 0.00 C ATOM 1146 NE ARG A 76 6.184 -14.607 -0.494 1.00 0.00 N ATOM 1147 CZ ARG A 76 6.053 -15.522 -1.465 1.00 0.00 C ATOM 1148 NH1 ARG A 76 5.315 -16.620 -1.256 1.00 0.00 N ATOM 1149 NH2 ARG A 76 6.660 -15.337 -2.645 1.00 0.00 N ATOM 0 H ARG A 76 2.963 -10.420 1.214 1.00 0.00 H new ATOM 0 HA ARG A 76 4.698 -11.618 3.250 1.00 0.00 H new ATOM 0 HB2 ARG A 76 3.647 -12.926 1.290 1.00 0.00 H new ATOM 0 HB3 ARG A 76 4.749 -12.054 0.243 1.00 0.00 H new ATOM 0 HG2 ARG A 76 6.694 -12.966 1.375 1.00 0.00 H new ATOM 0 HG3 ARG A 76 5.717 -13.606 2.682 1.00 0.00 H new ATOM 0 HD2 ARG A 76 6.008 -15.539 1.397 1.00 0.00 H new ATOM 0 HD3 ARG A 76 4.496 -14.953 0.733 1.00 0.00 H new ATOM 0 HE ARG A 76 6.753 -13.783 -0.687 1.00 0.00 H new ATOM 0 HH11 ARG A 76 4.852 -16.760 -0.358 1.00 0.00 H new ATOM 0 HH12 ARG A 76 5.216 -17.316 -1.995 1.00 0.00 H new ATOM 0 HH21 ARG A 76 7.221 -14.500 -2.804 1.00 0.00 H new ATOM 0 HH22 ARG A 76 6.561 -16.033 -3.384 1.00 0.00 H new ATOM 1163 N SER A 77 6.614 -10.103 2.920 1.00 0.00 N ATOM 1164 CA SER A 77 7.776 -9.246 2.760 1.00 0.00 C ATOM 1165 C SER A 77 8.819 -9.938 1.880 1.00 0.00 C ATOM 1166 O SER A 77 8.818 -11.161 1.755 1.00 0.00 O ATOM 1167 CB SER A 77 8.384 -8.883 4.117 1.00 0.00 C ATOM 1168 OG SER A 77 9.149 -9.954 4.663 1.00 0.00 O ATOM 0 H SER A 77 6.510 -10.512 3.849 1.00 0.00 H new ATOM 0 HA SER A 77 7.456 -8.323 2.277 1.00 0.00 H new ATOM 0 HB2 SER A 77 9.019 -8.004 4.006 1.00 0.00 H new ATOM 0 HB3 SER A 77 7.587 -8.616 4.811 1.00 0.00 H new ATOM 0 HG SER A 77 9.944 -9.594 5.109 1.00 0.00 H new ATOM 1174 N HIS A 78 9.684 -9.124 1.292 1.00 0.00 N ATOM 1175 CA HIS A 78 10.730 -9.642 0.427 1.00 0.00 C ATOM 1176 C HIS A 78 11.602 -10.627 1.208 1.00 0.00 C ATOM 1177 O HIS A 78 12.322 -11.430 0.617 1.00 0.00 O ATOM 1178 CB HIS A 78 11.537 -8.500 -0.195 1.00 0.00 C ATOM 1179 CG HIS A 78 12.544 -7.879 0.743 1.00 0.00 C ATOM 1180 ND1 HIS A 78 12.497 -7.670 2.090 1.00 0.00 N flip ATOM 1181 CD2 HIS A 78 13.766 -7.391 0.315 1.00 0.00 C flip ATOM 1182 CE1 HIS A 78 13.630 -7.088 2.465 1.00 0.00 C flip ATOM 1183 NE2 HIS A 78 14.417 -6.914 1.365 1.00 0.00 N flip ATOM 0 H HIS A 78 9.682 -8.110 1.398 1.00 0.00 H new ATOM 0 HA HIS A 78 10.282 -10.187 -0.404 1.00 0.00 H new ATOM 0 HB2 HIS A 78 12.059 -8.875 -1.076 1.00 0.00 H new ATOM 0 HB3 HIS A 78 10.849 -7.727 -0.537 1.00 0.00 H new ATOM 0 HD2 HIS A 78 14.128 -7.398 -0.703 1.00 0.00 H new ATOM 0 HE1 HIS A 78 13.886 -6.800 3.474 1.00 0.00 H new ATOM 0 HE2 HIS A 78 15.345 -6.491 1.353 1.00 0.00 H new ATOM 1191 N GLU A 79 11.508 -10.533 2.527 1.00 0.00 N ATOM 1192 CA GLU A 79 12.279 -11.406 3.396 1.00 0.00 C ATOM 1193 C GLU A 79 11.468 -12.655 3.748 1.00 0.00 C ATOM 1194 O GLU A 79 11.924 -13.498 4.520 1.00 0.00 O ATOM 1195 CB GLU A 79 12.725 -10.667 4.659 1.00 0.00 C ATOM 1196 CG GLU A 79 14.169 -10.178 4.528 1.00 0.00 C ATOM 1197 CD GLU A 79 15.158 -11.320 4.769 1.00 0.00 C ATOM 1198 OE1 GLU A 79 15.000 -11.998 5.808 1.00 0.00 O ATOM 1199 OE2 GLU A 79 16.049 -11.490 3.909 1.00 0.00 O ATOM 0 H GLU A 79 10.910 -9.866 3.014 1.00 0.00 H new ATOM 0 HA GLU A 79 13.176 -11.718 2.862 1.00 0.00 H new ATOM 0 HB2 GLU A 79 12.065 -9.819 4.840 1.00 0.00 H new ATOM 0 HB3 GLU A 79 12.638 -11.328 5.521 1.00 0.00 H new ATOM 0 HG2 GLU A 79 14.326 -9.760 3.534 1.00 0.00 H new ATOM 0 HG3 GLU A 79 14.352 -9.377 5.244 1.00 0.00 H new ATOM 1206 N GLY A 80 10.281 -12.734 3.167 1.00 0.00 N ATOM 1207 CA GLY A 80 9.402 -13.866 3.410 1.00 0.00 C ATOM 1208 C GLY A 80 8.429 -13.569 4.552 1.00 0.00 C ATOM 1209 O GLY A 80 7.264 -13.960 4.497 1.00 0.00 O ATOM 0 H GLY A 80 9.906 -12.033 2.528 1.00 0.00 H new ATOM 0 HA2 GLY A 80 8.844 -14.099 2.503 1.00 0.00 H new ATOM 0 HA3 GLY A 80 9.996 -14.747 3.654 1.00 0.00 H new ATOM 1213 N GLU A 81 8.943 -12.880 5.561 1.00 0.00 N ATOM 1214 CA GLU A 81 8.134 -12.527 6.715 1.00 0.00 C ATOM 1215 C GLU A 81 6.752 -12.046 6.267 1.00 0.00 C ATOM 1216 O GLU A 81 6.643 -11.168 5.412 1.00 0.00 O ATOM 1217 CB GLU A 81 8.832 -11.468 7.570 1.00 0.00 C ATOM 1218 CG GLU A 81 9.885 -12.104 8.480 1.00 0.00 C ATOM 1219 CD GLU A 81 10.808 -11.040 9.077 1.00 0.00 C ATOM 1220 OE1 GLU A 81 10.289 -10.209 9.853 1.00 0.00 O ATOM 1221 OE2 GLU A 81 12.012 -11.082 8.744 1.00 0.00 O ATOM 0 H GLU A 81 9.910 -12.557 5.603 1.00 0.00 H new ATOM 0 HA GLU A 81 8.006 -13.417 7.331 1.00 0.00 H new ATOM 0 HB2 GLU A 81 9.304 -10.727 6.924 1.00 0.00 H new ATOM 0 HB3 GLU A 81 8.095 -10.940 8.175 1.00 0.00 H new ATOM 0 HG2 GLU A 81 9.393 -12.655 9.282 1.00 0.00 H new ATOM 0 HG3 GLU A 81 10.474 -12.825 7.913 1.00 0.00 H new ATOM 1228 N THR A 82 5.731 -12.643 6.864 1.00 0.00 N ATOM 1229 CA THR A 82 4.360 -12.287 6.537 1.00 0.00 C ATOM 1230 C THR A 82 3.733 -11.480 7.676 1.00 0.00 C ATOM 1231 O THR A 82 4.056 -11.693 8.843 1.00 0.00 O ATOM 1232 CB THR A 82 3.601 -13.576 6.216 1.00 0.00 C ATOM 1233 OG1 THR A 82 4.090 -14.514 7.170 1.00 0.00 O ATOM 1234 CG2 THR A 82 4.005 -14.172 4.866 1.00 0.00 C ATOM 0 H THR A 82 5.825 -13.371 7.572 1.00 0.00 H new ATOM 0 HA THR A 82 4.317 -11.641 5.660 1.00 0.00 H new ATOM 0 HB THR A 82 2.529 -13.376 6.219 1.00 0.00 H new ATOM 0 HG1 THR A 82 3.649 -15.378 7.035 1.00 0.00 H new ATOM 0 HG21 THR A 82 3.437 -15.085 4.687 1.00 0.00 H new ATOM 0 HG22 THR A 82 3.796 -13.453 4.074 1.00 0.00 H new ATOM 0 HG23 THR A 82 5.070 -14.403 4.874 1.00 0.00 H new ATOM 1242 N SER A 83 2.848 -10.570 7.296 1.00 0.00 N ATOM 1243 CA SER A 83 2.173 -9.730 8.270 1.00 0.00 C ATOM 1244 C SER A 83 0.798 -9.318 7.742 1.00 0.00 C ATOM 1245 O SER A 83 0.561 -9.336 6.534 1.00 0.00 O ATOM 1246 CB SER A 83 3.007 -8.491 8.602 1.00 0.00 C ATOM 1247 OG SER A 83 4.311 -8.834 9.064 1.00 0.00 O ATOM 0 H SER A 83 2.583 -10.396 6.326 1.00 0.00 H new ATOM 0 HA SER A 83 2.046 -10.305 9.187 1.00 0.00 H new ATOM 0 HB2 SER A 83 3.090 -7.862 7.716 1.00 0.00 H new ATOM 0 HB3 SER A 83 2.495 -7.903 9.364 1.00 0.00 H new ATOM 0 HG SER A 83 4.755 -8.033 9.413 1.00 0.00 H new ATOM 1253 N TYR A 84 -0.074 -8.955 8.671 1.00 0.00 N ATOM 1254 CA TYR A 84 -1.420 -8.539 8.314 1.00 0.00 C ATOM 1255 C TYR A 84 -1.499 -7.020 8.154 1.00 0.00 C ATOM 1256 O TYR A 84 -1.245 -6.278 9.102 1.00 0.00 O ATOM 1257 CB TYR A 84 -2.316 -8.965 9.479 1.00 0.00 C ATOM 1258 CG TYR A 84 -3.314 -10.069 9.124 1.00 0.00 C ATOM 1259 CD1 TYR A 84 -2.973 -11.038 8.203 1.00 0.00 C ATOM 1260 CD2 TYR A 84 -4.556 -10.096 9.726 1.00 0.00 C ATOM 1261 CE1 TYR A 84 -3.913 -12.077 7.869 1.00 0.00 C ATOM 1262 CE2 TYR A 84 -5.496 -11.134 9.393 1.00 0.00 C ATOM 1263 CZ TYR A 84 -5.128 -12.074 8.481 1.00 0.00 C ATOM 1264 OH TYR A 84 -6.015 -13.055 8.166 1.00 0.00 O ATOM 0 H TYR A 84 0.125 -8.940 9.671 1.00 0.00 H new ATOM 0 HA TYR A 84 -1.723 -8.988 7.368 1.00 0.00 H new ATOM 0 HB2 TYR A 84 -1.688 -9.308 10.301 1.00 0.00 H new ATOM 0 HB3 TYR A 84 -2.865 -8.095 9.839 1.00 0.00 H new ATOM 0 HD1 TYR A 84 -2.001 -11.017 7.732 1.00 0.00 H new ATOM 0 HD2 TYR A 84 -4.823 -9.338 10.447 1.00 0.00 H new ATOM 0 HE1 TYR A 84 -3.659 -12.841 7.149 1.00 0.00 H new ATOM 0 HE2 TYR A 84 -6.471 -11.166 9.856 1.00 0.00 H new ATOM 0 HH TYR A 84 -6.840 -12.928 8.680 1.00 0.00 H new ATOM 1274 N ILE A 85 -1.853 -6.601 6.948 1.00 0.00 N ATOM 1275 CA ILE A 85 -1.969 -5.184 6.652 1.00 0.00 C ATOM 1276 C ILE A 85 -3.438 -4.838 6.400 1.00 0.00 C ATOM 1277 O ILE A 85 -4.110 -5.504 5.613 1.00 0.00 O ATOM 1278 CB ILE A 85 -1.041 -4.799 5.498 1.00 0.00 C ATOM 1279 CG1 ILE A 85 -1.393 -5.577 4.228 1.00 0.00 C ATOM 1280 CG2 ILE A 85 0.427 -4.980 5.891 1.00 0.00 C ATOM 1281 CD1 ILE A 85 -1.121 -4.738 2.978 1.00 0.00 C ATOM 0 H ILE A 85 -2.063 -7.219 6.164 1.00 0.00 H new ATOM 0 HA ILE A 85 -1.642 -4.590 7.505 1.00 0.00 H new ATOM 0 HB ILE A 85 -1.189 -3.741 5.280 1.00 0.00 H new ATOM 0 HG12 ILE A 85 -0.809 -6.497 4.187 1.00 0.00 H new ATOM 0 HG13 ILE A 85 -2.443 -5.867 4.254 1.00 0.00 H new ATOM 0 HG21 ILE A 85 1.065 -4.699 5.053 1.00 0.00 H new ATOM 0 HG22 ILE A 85 0.655 -4.347 6.749 1.00 0.00 H new ATOM 0 HG23 ILE A 85 0.608 -6.023 6.152 1.00 0.00 H new ATOM 0 HD11 ILE A 85 -1.380 -5.314 2.090 1.00 0.00 H new ATOM 0 HD12 ILE A 85 -1.724 -3.831 3.010 1.00 0.00 H new ATOM 0 HD13 ILE A 85 -0.065 -4.470 2.942 1.00 0.00 H new ATOM 1293 N ARG A 86 -3.894 -3.798 7.083 1.00 0.00 N ATOM 1294 CA ARG A 86 -5.271 -3.357 6.943 1.00 0.00 C ATOM 1295 C ARG A 86 -5.378 -2.288 5.853 1.00 0.00 C ATOM 1296 O ARG A 86 -4.427 -1.546 5.611 1.00 0.00 O ATOM 1297 CB ARG A 86 -5.804 -2.788 8.260 1.00 0.00 C ATOM 1298 CG ARG A 86 -6.667 -3.817 8.992 1.00 0.00 C ATOM 1299 CD ARG A 86 -5.829 -5.017 9.438 1.00 0.00 C ATOM 1300 NE ARG A 86 -5.396 -4.839 10.842 1.00 0.00 N ATOM 1301 CZ ARG A 86 -6.231 -4.828 11.890 1.00 0.00 C ATOM 1302 NH1 ARG A 86 -7.548 -4.984 11.699 1.00 0.00 N ATOM 1303 NH2 ARG A 86 -5.748 -4.660 13.129 1.00 0.00 N ATOM 0 H ARG A 86 -3.334 -3.248 7.735 1.00 0.00 H new ATOM 0 HA ARG A 86 -5.870 -4.224 6.666 1.00 0.00 H new ATOM 0 HB2 ARG A 86 -4.970 -2.490 8.895 1.00 0.00 H new ATOM 0 HB3 ARG A 86 -6.391 -1.891 8.062 1.00 0.00 H new ATOM 0 HG2 ARG A 86 -7.135 -3.353 9.860 1.00 0.00 H new ATOM 0 HG3 ARG A 86 -7.471 -4.154 8.338 1.00 0.00 H new ATOM 0 HD2 ARG A 86 -6.411 -5.933 9.342 1.00 0.00 H new ATOM 0 HD3 ARG A 86 -4.958 -5.123 8.791 1.00 0.00 H new ATOM 0 HE ARG A 86 -4.400 -4.717 11.023 1.00 0.00 H new ATOM 0 HH11 ARG A 86 -7.915 -5.111 10.756 1.00 0.00 H new ATOM 0 HH12 ARG A 86 -8.184 -4.976 12.497 1.00 0.00 H new ATOM 0 HH21 ARG A 86 -4.745 -4.541 13.274 1.00 0.00 H new ATOM 0 HH22 ARG A 86 -6.383 -4.652 13.927 1.00 0.00 H new ATOM 1317 N VAL A 87 -6.544 -2.243 5.225 1.00 0.00 N ATOM 1318 CA VAL A 87 -6.787 -1.277 4.167 1.00 0.00 C ATOM 1319 C VAL A 87 -7.984 -0.402 4.546 1.00 0.00 C ATOM 1320 O VAL A 87 -9.080 -0.910 4.776 1.00 0.00 O ATOM 1321 CB VAL A 87 -6.974 -2.000 2.832 1.00 0.00 C ATOM 1322 CG1 VAL A 87 -6.689 -1.063 1.656 1.00 0.00 C ATOM 1323 CG2 VAL A 87 -6.099 -3.253 2.759 1.00 0.00 C ATOM 0 H VAL A 87 -7.331 -2.860 5.429 1.00 0.00 H new ATOM 0 HA VAL A 87 -5.928 -0.617 4.047 1.00 0.00 H new ATOM 0 HB VAL A 87 -8.015 -2.315 2.765 1.00 0.00 H new ATOM 0 HG11 VAL A 87 -6.829 -1.602 0.719 1.00 0.00 H new ATOM 0 HG12 VAL A 87 -7.373 -0.215 1.693 1.00 0.00 H new ATOM 0 HG13 VAL A 87 -5.662 -0.704 1.718 1.00 0.00 H new ATOM 0 HG21 VAL A 87 -6.251 -3.748 1.800 1.00 0.00 H new ATOM 0 HG22 VAL A 87 -5.051 -2.971 2.859 1.00 0.00 H new ATOM 0 HG23 VAL A 87 -6.371 -3.934 3.566 1.00 0.00 H new ATOM 1333 N TYR A 88 -7.732 0.897 4.600 1.00 0.00 N ATOM 1334 CA TYR A 88 -8.775 1.847 4.948 1.00 0.00 C ATOM 1335 C TYR A 88 -8.509 3.212 4.308 1.00 0.00 C ATOM 1336 O TYR A 88 -7.370 3.534 3.974 1.00 0.00 O ATOM 1337 CB TYR A 88 -8.724 1.993 6.470 1.00 0.00 C ATOM 1338 CG TYR A 88 -7.380 2.495 7.002 1.00 0.00 C ATOM 1339 CD1 TYR A 88 -6.321 1.620 7.138 1.00 0.00 C ATOM 1340 CD2 TYR A 88 -7.227 3.823 7.345 1.00 0.00 C ATOM 1341 CE1 TYR A 88 -5.057 2.093 7.639 1.00 0.00 C ATOM 1342 CE2 TYR A 88 -5.962 4.295 7.846 1.00 0.00 C ATOM 1343 CZ TYR A 88 -4.939 3.407 7.968 1.00 0.00 C ATOM 1344 OH TYR A 88 -3.745 3.854 8.441 1.00 0.00 O ATOM 0 H TYR A 88 -6.821 1.314 4.409 1.00 0.00 H new ATOM 0 HA TYR A 88 -9.745 1.497 4.594 1.00 0.00 H new ATOM 0 HB2 TYR A 88 -9.508 2.682 6.785 1.00 0.00 H new ATOM 0 HB3 TYR A 88 -8.946 1.028 6.925 1.00 0.00 H new ATOM 0 HD1 TYR A 88 -6.441 0.581 6.869 1.00 0.00 H new ATOM 0 HD2 TYR A 88 -8.055 4.508 7.238 1.00 0.00 H new ATOM 0 HE1 TYR A 88 -4.221 1.419 7.751 1.00 0.00 H new ATOM 0 HE2 TYR A 88 -5.829 5.331 8.119 1.00 0.00 H new ATOM 0 HH TYR A 88 -3.808 4.813 8.633 1.00 0.00 H new ATOM 1354 N PRO A 89 -9.608 3.997 4.152 1.00 0.00 N ATOM 1355 CA PRO A 89 -9.505 5.319 3.558 1.00 0.00 C ATOM 1356 C PRO A 89 -8.890 6.316 4.542 1.00 0.00 C ATOM 1357 O PRO A 89 -8.640 5.978 5.698 1.00 0.00 O ATOM 1358 CB PRO A 89 -10.925 5.682 3.155 1.00 0.00 C ATOM 1359 CG PRO A 89 -11.833 4.759 3.952 1.00 0.00 C ATOM 1360 CD PRO A 89 -10.974 3.649 4.535 1.00 0.00 C ATOM 0 HA PRO A 89 -8.842 5.340 2.693 1.00 0.00 H new ATOM 0 HB2 PRO A 89 -11.139 6.728 3.377 1.00 0.00 H new ATOM 0 HB3 PRO A 89 -11.074 5.547 2.084 1.00 0.00 H new ATOM 0 HG2 PRO A 89 -12.335 5.311 4.747 1.00 0.00 H new ATOM 0 HG3 PRO A 89 -12.611 4.343 3.312 1.00 0.00 H new ATOM 0 HD2 PRO A 89 -11.080 3.594 5.618 1.00 0.00 H new ATOM 0 HD3 PRO A 89 -11.261 2.676 4.137 1.00 0.00 H new ATOM 1368 N GLU A 90 -8.664 7.524 4.048 1.00 0.00 N ATOM 1369 CA GLU A 90 -8.083 8.572 4.870 1.00 0.00 C ATOM 1370 C GLU A 90 -9.184 9.455 5.461 1.00 0.00 C ATOM 1371 O GLU A 90 -10.224 9.658 4.837 1.00 0.00 O ATOM 1372 CB GLU A 90 -7.083 9.407 4.067 1.00 0.00 C ATOM 1373 CG GLU A 90 -5.693 9.358 4.703 1.00 0.00 C ATOM 1374 CD GLU A 90 -5.381 10.660 5.443 1.00 0.00 C ATOM 1375 OE1 GLU A 90 -4.992 11.627 4.752 1.00 0.00 O ATOM 1376 OE2 GLU A 90 -5.539 10.660 6.683 1.00 0.00 O ATOM 0 H GLU A 90 -8.873 7.801 3.089 1.00 0.00 H new ATOM 0 HA GLU A 90 -7.540 8.104 5.691 1.00 0.00 H new ATOM 0 HB2 GLU A 90 -7.032 9.035 3.044 1.00 0.00 H new ATOM 0 HB3 GLU A 90 -7.426 10.440 4.014 1.00 0.00 H new ATOM 0 HG2 GLU A 90 -5.636 8.519 5.397 1.00 0.00 H new ATOM 0 HG3 GLU A 90 -4.942 9.185 3.932 1.00 0.00 H new